4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C29H37N9O — CID 139482282

About 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 139482282) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 139482282
• Molecular Formula: C29H37N9O
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.31
• IUPAC Name: 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(n1)[C@](C)(N)CCC2
• InChI: InChI=1S/C29H37N9O/c1-4-14-31-27(39)23-19-32-28(33-21-8-10-22(11-9-21)38-17-15-37(3)16-18-38)36-26(23)35-24-12-7-20-6-5-13-29(2,30)25(20)34-24/h4,7-12,19H,1,5-6,13-18,30H2,2-3H3,(H,31,39)(H2,32,33,34,35,36)/t29-/m1/s1
• InChIKey: QJDXUSAHEKHJMT-GDLZYMKVSA-N
• XLogP: 3.54
• TPSA: 124.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 139482282) is 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(n1)[C@](C)(N)CCC2.

What is the InChIKey of 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is QJDXUSAHEKHJMT-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H37N9O/c1-4-14-31-27(39)23-19-32-28(33-21-8-10-22(11-9-21)38-17-15-37(3)16-18-38)36-26(23)35-24-12-7-20-6-5-13-29(2,30)25(20)34-24/h4,7-12,19H,1,5-6,13-18,30H2,2-3H3,(H,31,39)(H2,32,33,34,35,36)/t29-/m1/s1.

What are the key properties of 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 527.68 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 139482282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).