4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide

C32H37N9O2 — CID 154267090

About 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide

4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 154267090) has the molecular formula C32H37N9O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 154267090
• Molecular Formula: C32H37N9O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(N(C)C(=O)c2ccc(-c3nn(C4CC5CN(C(=O)C=CCN(C)C)CC5C4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C32H37N9O2/c1-20-11-12-34-26(14-20)39(4)32(43)22-9-7-21(8-10-22)29-28-30(33)35-19-36-31(28)41(37-29)25-15-23-17-40(18-24(23)16-25)27(42)6-5-13-38(2)3/h5-12,14,19,23-25H,13,15-18H2,1-4H3,(H2,33,35,36)
• InChIKey: KYDWRWDMJSYYBE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 126.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide (CID 154267090) is 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(N(C)C(=O)c2ccc(-c3nn(C4CC5CN(C(=O)C=CCN(C)C)CC5C4)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is KYDWRWDMJSYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O2/c1-20-11-12-34-26(14-20)39(4)32(43)22-9-7-21(8-10-22)29-28-30(33)35-19-36-31(28)41(37-29)25-15-23-17-40(18-24(23)16-25)27(42)6-5-13-38(2)3/h5-12,14,19,23-25H,13,15-18H2,1-4H3,(H2,33,35,36).

What are the key properties of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide?

4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 579.71 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 154267090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).