(4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C112H113Cl3FN37O7 — CID 159645108

About (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159645108) has the molecular formula C112H113Cl3FN37O7 and a molecular weight of 2214.74 g/mol. Its IUPAC name is (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 159645108
• Molecular Formula: C112H113Cl3FN37O7
• Molecular Weight: 2214.74 g/mol
• Exact Mass: 2211.87
• IUPAC Name: (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCCCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(N3CCN(C(=O)C4CC4C#N)CC3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cc(Cl)ccc3F)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cncc(Cl)c3)nc12
• InChI: InChI=1S/C26H29N7O.C23H25N9O2.C22H21ClFN7O.C22H21ClN6O2.C19H17ClN8O/c1-17-18(14-25(34)28-17)13-19-16-27-33-24(30-21-5-6-21)15-23(31-26(19)33)29-20-7-9-22(10-8-20)32-11-3-2-4-12-32;1-13-18(28-23(34)26-13)9-15-12-25-32-20(27-16-2-3-16)10-19(29-21(15)32)30-4-6-31(7-5-30)22(33)17-8-14(17)11-24;1-11(16-8-14(23)3-6-17(16)24)26-19-9-20(28-15-4-5-15)31-21(30-19)13(10-25-31)7-18-12(2)27-22(32)29-18;1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(28-22(14)29)27-17-5-3-4-16(23)21(17)31-2;1-10-15(26-19(29)23-10)4-11-7-22-28-17(25-13-2-3-13)6-16(27-18(11)28)24-14-5-12(20)8-21-9-14/h7-10,13,15-16,21,30H,1-6,11-12,14H2,(H,28,34)(H,29,31);9-10,12,14,16-17,27H,1-8H2,(H2,26,28,34);3,6-11,15,28H,2,4-5H2,1H3,(H,26,30)(H2,27,29,32);3-5,8,10-11,15,26H,1,6-7,9H2,2H3,(H,25,30)(H,27,28);4-9,13,25H,1-3H2,(H,24,27)(H2,23,26,29)/b18-13+;18-9-;18-7-;13-8+;15-4-/t;;11-;;/m..0../s1
• InChIKey: MQVYFEORHTXWNX-ABUJIZEDSA-N
• XLogP: 11.82
• TPSA: 536.07 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.74
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159645108) is (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCCCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(N3CCN(C(=O)C4CC4C#N)CC3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cc(Cl)ccc3F)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cncc(Cl)c3)nc12.

What is the InChIKey of (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is MQVYFEORHTXWNX-ABUJIZEDSA-N. The full InChI is InChI=1S/C26H29N7O.C23H25N9O2.C22H21ClFN7O.C22H21ClN6O2.C19H17ClN8O/c1-17-18(14-25(34)28-17)13-19-16-27-33-24(30-21-5-6-21)15-23(31-26(19)33)29-20-7-9-22(10-8-20)32-11-3-2-4-12-32;1-13-18(28-23(34)26-13)9-15-12-25-32-20(27-16-2-3-16)10-19(29-21(15)32)30-4-6-31(7-5-30)22(33)17-8-14(17)11-24;1-11(16-8-14(23)3-6-17(16)24)26-19-9-20(28-15-4-5-15)31-21(30-19)13(10-25-31)7-18-12(2)27-22(32)29-18;1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(28-22(14)29)27-17-5-3-4-16(23)21(17)31-2;1-10-15(26-19(29)23-10)4-11-7-22-28-17(25-13-2-3-13)6-16(27-18(11)28)24-14-5-12(20)8-21-9-14/h7-10,13,15-16,21,30H,1-6,11-12,14H2,(H,28,34)(H,29,31);9-10,12,14,16-17,27H,1-8H2,(H2,26,28,34);3,6-11,15,28H,2,4-5H2,1H3,(H,26,30)(H2,27,29,32);3-5,8,10-11,15,26H,1,6-7,9H2,2H3,(H,25,30)(H,27,28);4-9,13,25H,1-3H2,(H,24,27)(H2,23,26,29)/b18-13+;18-9-;18-7-;13-8+;15-4-/t;;11-;;/m..0../s1.

What are the key properties of (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2214.74 g/mol, XLogP of 11.82, 28 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-[(5-chloro-3-pyridinyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159645108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).