N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H31N7O3 — CID 118607833

About N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118607833) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118607833
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2ncc(C#N)c(-c3cn(C)c4cc(OCCCN(C)C)ccc34)n2)c1
• InChI: InChI=1S/C29H31N7O3/c1-6-27(37)32-20-8-11-26(38-5)24(14-20)33-29-31-17-19(16-30)28(34-29)23-18-36(4)25-15-21(9-10-22(23)25)39-13-7-12-35(2)3/h6,8-11,14-15,17-18H,1,7,12-13H2,2-5H3,(H,32,37)(H,31,33,34)
• InChIKey: WLIPFWISCXKNAC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118607833) is N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(C#N)c(-c3cn(C)c4cc(OCCCN(C)C)ccc34)n2)c1.

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

The InChIKey is WLIPFWISCXKNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-6-27(37)32-20-8-11-26(38-5)24(14-20)33-29-31-17-19(16-30)28(34-29)23-18-36(4)25-15-21(9-10-22(23)25)39-13-7-12-35(2)3/h6,8-11,14-15,17-18H,1,7,12-13H2,2-5H3,(H,32,37)(H,31,33,34).

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

N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 525.61 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyano-4-[6-[3-(dimethylamino)propoxy]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118607833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).