N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide

C27H35N9O — CID 162255075

About N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide (PubChem CID 162255075) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
• PubChem CID: 162255075
• Molecular Formula: C27H35N9O
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.30
• IUPAC Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
• SMILES: CCC(=O)Nc1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2C)nc1-c1nn(C)c2ccccc12
• InChI: InChI=1S/C27H35N9O/c1-7-24(37)30-21-16-29-27(32-26(21)25-18-10-8-9-11-22(18)36(6)33-25)31-20-15-19(28)23(14-17(20)2)35(5)13-12-34(3)4/h8-11,14-16H,7,12-13,28H2,1-6H3,(H,30,37)(H,29,31,32)
• InChIKey: IPGYUTPISDETMV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 117.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?

The IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide (CID 162255075) is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide.

What is the SMILES notation for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?

The canonical SMILES for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide is CCC(=O)Nc1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2C)nc1-c1nn(C)c2ccccc12.

What is the InChIKey of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?

The InChIKey is IPGYUTPISDETMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O/c1-7-24(37)30-21-16-29-27(32-26(21)25-18-10-8-9-11-22(18)36(6)33-25)31-20-15-19(28)23(14-17(20)2)35(5)13-12-34(3)4/h8-11,14-16H,7,12-13,28H2,1-6H3,(H,30,37)(H,29,31,32).

What are the key properties of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide has a molecular weight of 501.64 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide is sourced from PubChem (CID 162255075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).