(4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one

C102H113Cl3F3N35O8 — CID 158618021

About (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one

(4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one (PubChem CID 158618021) has the molecular formula C102H113Cl3F3N35O8 and a molecular weight of 2120.62 g/mol. Its IUPAC name is (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
• PubChem CID: 158618021
• Molecular Formula: C102H113Cl3F3N35O8
• Molecular Weight: 2120.62 g/mol
• Exact Mass: 2117.85
• IUPAC Name: (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(N(C)C4CCOCC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCOC(C)(C)C4)nc23)C(=O)N1.C=c1[nH]c(=O)/c(=C/c2cnn3c(NCC4CC4)cc(NCC(C)(C)CO)nc23)[nH]1.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(C(F)(F)F)cc3Cl)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(Cl)cc3Cl)nc12
• InChI: InChI=1S/C22H28N6O2.C21H26N6O2.C20H16ClF3N8O.C20H27N7O2.C19H16Cl2N8O/c1-13-8-14(21(29)24-13)9-15-12-23-28-19(26-16-4-5-16)10-18(27-20(15)28)25-17-6-7-30-22(2,3)11-17;1-13-9-14(21(28)23-13)10-15-12-22-27-19(24-16-3-4-16)11-18(25-20(15)27)26(2)17-5-7-29-8-6-17;1-9-14(29-19(33)27-9)4-10-7-26-32-16(28-12-2-3-12)6-15(31-18(10)32)30-17-13(21)5-11(8-25-17)20(22,23)24;1-12-24-15(19(29)25-12)6-14-9-23-27-17(21-8-13-4-5-13)7-16(26-18(14)27)22-10-20(2,3)11-28;1-9-14(26-19(30)24-9)4-10-7-23-29-16(25-12-2-3-12)6-15(28-18(10)29)27-17-13(21)5-11(20)8-22-17/h9-10,12,16-17,26H,1,4-8,11H2,2-3H3,(H,24,29)(H,25,27);10-12,16-17,24H,1,3-9H2,2H3,(H,23,28);4-8,12,28H,1-3H2,(H,25,30,31)(H2,27,29,33);6-7,9,13,21,24,28H,1,4-5,8,10-11H2,2-3H3,(H,22,26)(H,25,29);4-8,12,25H,1-3H2,(H,22,27,28)(H2,24,26,30)/b14-9+;14-10+;14-4-;15-6-;14-4-
• InChIKey: HXQDCBWENBLRSS-LCHOYGNISA-N
• XLogP: 10.04
• TPSA: 531.08 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.62
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

The IUPAC name of (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one (CID 158618021) is (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one.

What is the SMILES notation for (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

The canonical SMILES for (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(N(C)C4CCOCC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCOC(C)(C)C4)nc23)C(=O)N1.C=c1[nH]c(=O)/c(=C/c2cnn3c(NCC4CC4)cc(NCC(C)(C)CO)nc23)[nH]1.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(C(F)(F)F)cc3Cl)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ncc(Cl)cc3Cl)nc12.

What is the InChIKey of (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

The InChIKey is HXQDCBWENBLRSS-LCHOYGNISA-N. The full InChI is InChI=1S/C22H28N6O2.C21H26N6O2.C20H16ClF3N8O.C20H27N7O2.C19H16Cl2N8O/c1-13-8-14(21(29)24-13)9-15-12-23-28-19(26-16-4-5-16)10-18(27-20(15)28)25-17-6-7-30-22(2,3)11-17;1-13-9-14(21(28)23-13)10-15-12-22-27-19(24-16-3-4-16)11-18(25-20(15)27)26(2)17-5-7-29-8-6-17;1-9-14(29-19(33)27-9)4-10-7-26-32-16(28-12-2-3-12)6-15(31-18(10)32)30-17-13(21)5-11(8-25-17)20(22,23)24;1-12-24-15(19(29)25-12)6-14-9-23-27-17(21-8-13-4-5-13)7-16(26-18(14)27)22-10-20(2,3)11-28;1-9-14(26-19(30)24-9)4-10-7-23-29-16(25-12-2-3-12)6-15(28-18(10)29)27-17-13(21)5-11(20)8-22-17/h9-10,12,16-17,26H,1,4-8,11H2,2-3H3,(H,24,29)(H,25,27);10-12,16-17,24H,1,3-9H2,2H3,(H,23,28);4-8,12,28H,1-3H2,(H,25,30,31)(H2,27,29,33);6-7,9,13,21,24,28H,1,4-5,8,10-11H2,2-3H3,(H,22,26)(H,25,29);4-8,12,25H,1-3H2,(H,22,27,28)(H2,24,26,30)/b14-9+;14-10+;14-4-;15-6-;14-4-.

What are the key properties of (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one?

(4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one has a molecular weight of 2120.62 g/mol, XLogP of 10.04, 28 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[(3,5-dichloro-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2,2-dimethyloxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylmethylamino)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one is sourced from PubChem (CID 158618021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).