N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C32H41N7O2 — CID 139313549

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139313549) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139313549
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c(CCC)n(CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H41N7O2/c1-8-13-27-31(22-14-11-12-15-26(22)39(27)10-3)23-16-17-33-32(35-23)36-25-20-24(34-30(40)9-2)28(21-29(25)41-7)38(6)19-18-37(4)5/h9,11-12,14-17,20-21H,2,8,10,13,18-19H2,1,3-7H3,(H,34,40)(H,33,35,36)
• InChIKey: CFEYHXZYDXCVBI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	5.95
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]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 139313549) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(CCC)n(CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

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

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

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 555.73 g/mol, XLogP of 5.95, 13 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]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139313549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).