N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H30F2N8O2 — CID 118913112

About N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118913112) has the molecular formula C29H30F2N8O2 and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118913112
• Molecular Formula: C29H30F2N8O2
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4cc(C#N)ccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H30F2N8O2/c1-6-27(40)34-22-14-23(26(41-5)15-25(22)38(4)12-11-37(2)3)36-29-33-10-9-21(35-29)20-17-39(28(30)31)24-13-18(16-32)7-8-19(20)24/h6-10,13-15,17,28H,1,11-12H2,2-5H3,(H,34,40)(H,33,35,36)
• InChIKey: POVIWTXSQPEVFQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 118913112) is N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4cc(C#N)ccc34)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is POVIWTXSQPEVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O2/c1-6-27(40)34-22-14-23(26(41-5)15-25(22)38(4)12-11-37(2)3)36-29-33-10-9-21(35-29)20-17-39(28(30)31)24-13-18(16-32)7-8-19(20)24/h6-10,13-15,17,28H,1,11-12H2,2-5H3,(H,34,40)(H,33,35,36).

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

N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 560.61 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[6-cyano-1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118913112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).