N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide

C30H37N7O — CID 135369120

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide (PubChem CID 135369120) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide
• PubChem CID: 135369120
• Molecular Formula: C30H37N7O
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(CCC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H37N7O/c1-7-11-21-16-28(36(5)15-14-35(3)4)26(34-30(38)8-2)17-24(21)33-29-18-25(31-20-32-29)23-19-37(6)27-13-10-9-12-22(23)27/h8-10,12-13,16-20H,2,7,11,14-15H2,1,3-6H3,(H,34,38)(H,31,32,33)
• InChIKey: XZDMHHCFNAQJKM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide (CID 135369120) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(CCC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide?

The InChIKey is XZDMHHCFNAQJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-7-11-21-16-28(36(5)15-14-35(3)4)26(34-30(38)8-2)17-24(21)33-29-18-25(31-20-32-29)23-19-37(6)27-13-10-9-12-22(23)27/h8-10,12-13,16-20H,2,7,11,14-15H2,1,3-6H3,(H,34,38)(H,31,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide has a molecular weight of 511.67 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide is sourced from PubChem (CID 135369120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).