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

C32H41N7O2 — CID 150849143

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 150849143) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 150849143
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(CC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H41N7O2/c1-9-30(40)34-25-17-26(29(41-8)18-28(25)38(6)15-14-37(4)5)35-32-33-19-22(16-21(2)3)31(36-32)24-20-39(7)27-13-11-10-12-23(24)27/h9-13,17-21H,1,14-16H2,2-8H3,(H,34,40)(H,33,35,36)
• InChIKey: KPQKARCGYDLVJZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 150849143) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(CC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is KPQKARCGYDLVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-9-30(40)34-25-17-26(29(41-8)18-28(25)38(6)15-14-37(4)5)35-32-33-19-22(16-21(2)3)31(36-32)24-20-39(7)27-13-11-10-12-23(24)27/h9-13,17-21H,1,14-16H2,2-8H3,(H,34,40)(H,33,35,36).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 555.73 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 150849143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).