(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea

C88H96ClN25O6 — CID 158493436

About (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea

(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea (PubChem CID 158493436) has the molecular formula C88H96ClN25O6 and a molecular weight of 1635.36 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea
• PubChem CID: 158493436
• Molecular Formula: C88H96ClN25O6
• Molecular Weight: 1635.36 g/mol
• Exact Mass: 1633.77
• IUPAC Name: (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea
• SMILES: [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(OC)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H35N9O2.C31H33N9O2.C25H28ClN7O2/c1-20-8-6-9-23(16-20)38-31(43)37-22-13-11-21(12-14-22)27-26-28(33)35-19-36-29(26)41(39-27)24-10-7-15-40(18-24)30(42)25(34-5)17-32(2,3)4;1-31(2,3)17-24(33-4)29(41)39-16-8-11-23(18-39)40-28-25(27(32)34-19-35-28)26(38-40)20-12-14-22(15-13-20)37-30(42)36-21-9-6-5-7-10-21;1-25(2,3)12-18(28-4)24(34)32-10-6-7-16(13-32)33-23-20(22(27)29-14-30-23)21(31-33)15-8-9-17(26)19(11-15)35-5/h6,8-9,11-14,16-17,19,24H,7,10,15,18H2,1-4H3,(H2,33,35,36)(H2,37,38,43);5-7,9-10,12-15,17,19,23H,8,11,16,18H2,1-3H3,(H2,32,34,35)(H2,36,37,42);8-9,11-12,14,16H,6-7,10,13H2,1-3,5H3,(H2,27,29,30)/b25-17-;24-17-;18-12-/t24-;23-;16-/m111/s1
• InChIKey: HIZFAPMRSYFRQC-WOSMYBGTSA-N
• XLogP: 16.52
• TPSA: 374.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1635.36
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea?

The IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea (CID 158493436) is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea.

What is the SMILES notation for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea?

The canonical SMILES for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea is [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(OC)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea?

The InChIKey is HIZFAPMRSYFRQC-WOSMYBGTSA-N. The full InChI is InChI=1S/C32H35N9O2.C31H33N9O2.C25H28ClN7O2/c1-20-8-6-9-23(16-20)38-31(43)37-22-13-11-21(12-14-22)27-26-28(33)35-19-36-29(26)41(39-27)24-10-7-15-40(18-24)30(42)25(34-5)17-32(2,3)4;1-31(2,3)17-24(33-4)29(41)39-16-8-11-23(18-39)40-28-25(27(32)34-19-35-28)26(38-40)20-12-14-22(15-13-20)37-30(42)36-21-9-6-5-7-10-21;1-25(2,3)12-18(28-4)24(34)32-10-6-7-16(13-32)33-23-20(22(27)29-14-30-23)21(31-33)15-8-9-17(26)19(11-15)35-5/h6,8-9,11-14,16-17,19,24H,7,10,15,18H2,1-4H3,(H2,33,35,36)(H2,37,38,43);5-7,9-10,12-15,17,19,23H,8,11,16,18H2,1-3H3,(H2,32,34,35)(H2,36,37,42);8-9,11-12,14,16H,6-7,10,13H2,1-3,5H3,(H2,27,29,30)/b25-17-;24-17-;18-12-/t24-;23-;16-/m111/s1.

What are the key properties of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea?

(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea has a molecular weight of 1635.36 g/mol, XLogP of 16.52, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea;1-[4-[4-amino-1-[(3R)-1-[(Z)-2-isocyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 158493436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).