(Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

C94H94Cl3N21O9 — CID 157109416

About (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

(Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (PubChem CID 157109416) has the molecular formula C94H94Cl3N21O9 and a molecular weight of 1768.28 g/mol. Its IUPAC name is (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
• PubChem CID: 157109416
• Molecular Formula: C94H94Cl3N21O9
• Molecular Weight: 1768.28 g/mol
• Exact Mass: 1765.66
• IUPAC Name: (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(C)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(C)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCCC1Cn1nc(-c2ccc(Oc3ccc(C)c(Cl)c3)c(OC)c2)c2c(N)ncnc21
• InChI: InChI=1S/C32H34ClN7O3.2C31H30ClN7O3/c1-19-9-11-22(15-23(19)33)43-25-12-10-20(14-26(25)42-6)28-27-29(34)36-18-37-30(27)40(38-28)21-8-7-13-39(17-21)31(41)24(35-5)16-32(2,3)4;1-18-6-10-22(15-23(18)32)42-25-11-9-20(14-26(25)41-3)28-27-29(33)35-17-36-30(27)39(37-28)16-21-5-4-12-38(21)31(40)24(34-2)13-19-7-8-19;1-18-6-10-22(15-23(18)32)42-25-11-9-20(14-26(25)41-3)28-27-29(33)35-17-36-30(27)39(37-28)21-5-4-12-38(16-21)31(40)24(34-2)13-19-7-8-19/h9-12,14-16,18,21H,7-8,13,17H2,1-4,6H3,(H2,34,36,37);2*6,9-11,13-15,17,19,21H,4-5,7-8,12,16H2,1,3H3,(H2,33,35,36)/b24-16-;2*24-13-
• InChIKey: AGRAQSAQNNPHOX-WUEABIPQSA-N
• XLogP: 19.11
• TPSA: 338.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.28
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The IUPAC name of (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (CID 157109416) is (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

What is the SMILES notation for (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The canonical SMILES for (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(C)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(C)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCCC1Cn1nc(-c2ccc(Oc3ccc(C)c(Cl)c3)c(OC)c2)c2c(N)ncnc21.

What is the InChIKey of (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The InChIKey is AGRAQSAQNNPHOX-WUEABIPQSA-N. The full InChI is InChI=1S/C32H34ClN7O3.2C31H30ClN7O3/c1-19-9-11-22(15-23(19)33)43-25-12-10-20(14-26(25)42-6)28-27-29(34)36-18-37-30(27)40(38-28)21-8-7-13-39(17-21)31(41)24(35-5)16-32(2,3)4;1-18-6-10-22(15-23(18)32)42-25-11-9-20(14-26(25)41-3)28-27-29(33)35-17-36-30(27)39(37-28)16-21-5-4-12-38(21)31(40)24(34-2)13-19-7-8-19;1-18-6-10-22(15-23(18)32)42-25-11-9-20(14-26(25)41-3)28-27-29(33)35-17-36-30(27)39(37-28)21-5-4-12-38(16-21)31(40)24(34-2)13-19-7-8-19/h9-12,14-16,18,21H,7-8,13,17H2,1-4,6H3,(H2,34,36,37);2*6,9-11,13-15,17,19,21H,4-5,7-8,12,16H2,1,3H3,(H2,33,35,36)/b24-16-;2*24-13-.

What are the key properties of (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

(Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one has a molecular weight of 1768.28 g/mol, XLogP of 19.11, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[2-[[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;(Z)-1-[3-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 157109416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).