(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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one

C107H115Cl3F3N37O7 — CID 157054001

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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (PubChem CID 157054001) has the molecular formula C107H115Cl3F3N37O7 and a molecular weight of 2194.70 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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
• PubChem CID: 157054001
• Molecular Formula: C107H115Cl3F3N37O7
• Molecular Weight: 2194.70 g/mol
• Exact Mass: 2191.88
• 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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(N4CCN(C)CC4)c3)nc12.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/C25H29N9O.C22H28N6O2.C21H26N6O2.C20H16ClF3N8O.C19H16Cl2N8O/c1-16-21(30-25(35)27-16)12-17-15-26-34-23(29-18-6-7-18)14-22(31-24(17)34)28-19-4-3-5-20(13-19)33-10-8-32(2)9-11-33;1-13-8-14(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;1-9-14(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/h3-5,12-15,18,29H,1,6-11H2,2H3,(H,28,31)(H2,27,30,35);9-10,12,16-17,26H,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);4-8,12,25H,1-3H2,(H,22,27,28)(H2,24,26,30)/b21-12-;14-9+;14-10+;2*14-4-
• InChIKey: AANNPRHKTXWYEI-KZFRTLFVSA-N
• XLogP: 10.85
• TPSA: 517.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.70
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (CID 157054001) 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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(N4CCN(C)CC4)c3)nc12.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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

The InChIKey is AANNPRHKTXWYEI-KZFRTLFVSA-N. The full InChI is InChI=1S/C25H29N9O.C22H28N6O2.C21H26N6O2.C20H16ClF3N8O.C19H16Cl2N8O/c1-16-21(30-25(35)27-16)12-17-15-26-34-23(29-18-6-7-18)14-22(31-24(17)34)28-19-4-3-5-20(13-19)33-10-8-32(2)9-11-33;1-13-8-14(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;1-9-14(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/h3-5,12-15,18,29H,1,6-11H2,2H3,(H,28,31)(H2,27,30,35);9-10,12,16-17,26H,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);4-8,12,25H,1-3H2,(H,22,27,28)(H2,24,26,30)/b21-12-;14-9+;14-10+;2*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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one has a molecular weight of 2194.70 g/mol, XLogP of 10.85, 26 rotatable bonds, 17 hydrogen bond donors, and 36 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;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is sourced from PubChem (CID 157054001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).