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

C29H32F3N7O2 — CID 145314342

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide (PubChem CID 145314342) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
• PubChem CID: 145314342
• Molecular Formula: C29H32F3N7O2
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
• SMILES: C=C(C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C)C(F)(F)F
• InChI: InChI=1S/C29H32F3N7O2/c1-18(29(30,31)32)27(40)34-22-15-23(26(41-6)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(5)24-10-8-7-9-19(20)24/h7-12,15-17H,1,13-14H2,2-6H3,(H,34,40)(H,33,35,36)
• InChIKey: PBRNPMFHPKYVGP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.44
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)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide (CID 145314342) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide is C=C(C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C)C(F)(F)F.

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

The InChIKey is PBRNPMFHPKYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-18(29(30,31)32)27(40)34-22-15-23(26(41-6)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(5)24-10-8-7-9-19(20)24/h7-12,15-17H,1,13-14H2,2-6H3,(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)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide has a molecular weight of 567.62 g/mol, XLogP of 5.44, 10 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)pyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide is sourced from PubChem (CID 145314342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).