N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

C29H33ClF3N9O3 — CID 178112648

About N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 178112648) has the molecular formula C29H33ClF3N9O3 and a molecular weight of 648.09 g/mol. Its IUPAC name is N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• PubChem CID: 178112648
• Molecular Formula: C29H33ClF3N9O3
• Molecular Weight: 648.09 g/mol
• Exact Mass: 647.23
• IUPAC Name: N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(C(C)=O)CC4)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C
• InChI: InChI=1S/C29H33ClF3N9O3/c1-6-23(44)35-21-14-22(27(45-16-29(31,32)33)39-26(21)41(5)13-12-40(3)4)37-28-34-15-19(30)25(38-28)36-20-9-7-8-18-10-11-42(17(2)43)24(18)20/h6-9,14-15H,1,10-13,16H2,2-5H3,(H,35,44)(H2,34,36,37,38)
• InChIKey: YTVQYZWBQUSSMR-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.09
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (CID 178112648) is N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(C(C)=O)CC4)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

The InChIKey is YTVQYZWBQUSSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N9O3/c1-6-23(44)35-21-14-22(27(45-16-29(31,32)33)39-26(21)41(5)13-12-40(3)4)37-28-34-15-19(30)25(38-28)36-20-9-7-8-18-10-11-42(17(2)43)24(18)20/h6-9,14-15H,1,10-13,16H2,2-5H3,(H,35,44)(H2,34,36,37,38).

What are the key properties of N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?

N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 648.09 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 178112648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).