4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C27H29N9O3 — CID 130276371

About 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 130276371) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 130276371
• Molecular Formula: C27H29N9O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3cccc4c(CC(=O)N(C)C)ccnc34)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H29N9O3/c1-4-20(37)35-12-6-7-17(14-35)36-26-22(25(28)30-15-31-26)24(33-36)27(39)32-19-9-5-8-18-16(10-11-29-23(18)19)13-21(38)34(2)3/h4-5,8-11,15,17H,1,6-7,12-14H2,2-3H3,(H,32,39)(H2,28,30,31)/t17-/m1/s1
• InChIKey: CVSYFRKEXSTWBC-QGZVFWFLSA-N
• XLogP: 2.19
• TPSA: 152.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
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-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 130276371) is 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3cccc4c(CC(=O)N(C)C)ccnc34)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is CVSYFRKEXSTWBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-4-20(37)35-12-6-7-17(14-35)36-26-22(25(28)30-15-31-26)24(33-36)27(39)32-19-9-5-8-18-16(10-11-29-23(18)19)13-21(38)34(2)3/h4-5,8-11,15,17H,1,6-7,12-14H2,2-3H3,(H,32,39)(H2,28,30,31)/t17-/m1/s1.

What are the key properties of 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 130276371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).