4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C29H39N9O — CID 156524081

About 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 156524081) has the molecular formula C29H39N9O and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 156524081
• Molecular Formula: C29H39N9O
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.33
• IUPAC Name: 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-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)nc1NC1CC=C2CCCC(C)(N)C2=N1
• InChI: InChI=1S/C29H39N9O/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/h4,7-11,19,24H,1,5-6,12-18,30H2,2-3H3,(H,31,39)(H2,32,33,35,36)
• InChIKey: JZYLSNBPFOZALW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 123.80 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	529.69
LogP ≤ 5	3.30
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-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 156524081) is 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-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)nc1NC1CC=C2CCCC(C)(N)C2=N1.

What is the InChIKey of 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is JZYLSNBPFOZALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O/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/h4,7-11,19,24H,1,5-6,12-18,30H2,2-3H3,(H,31,39)(H2,32,33,35,36).

What are the key properties of 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-amino-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 156524081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).