N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

C28H33ClN8O3 — CID 167455070

About N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 167455070) has the molecular formula C28H33ClN8O3 and a molecular weight of 565.08 g/mol. Its IUPAC name is N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 167455070
• Molecular Formula: C28H33ClN8O3
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(C(C)=O)CC4)n2)c(OC)cc1N(C)CCNC
• InChI: InChI=1S/C28H33ClN8O3/c1-6-25(39)32-21-14-22(24(40-5)15-23(21)36(4)13-11-30-3)34-28-31-16-19(29)27(35-28)33-20-9-7-8-18-10-12-37(17(2)38)26(18)20/h6-9,14-16,30H,1,10-13H2,2-5H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: PHLZCABDOOBCBV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
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-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (CID 167455070) is N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]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]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(C(C)=O)CC4)n2)c(OC)cc1N(C)CCNC.

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

The InChIKey is PHLZCABDOOBCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O3/c1-6-25(39)32-21-14-22(24(40-5)15-23(21)36(4)13-11-30-3)34-28-31-16-19(29)27(35-28)33-20-9-7-8-18-10-12-37(17(2)38)26(18)20/h6-9,14-16,30H,1,10-13H2,2-5H3,(H,32,39)(H2,31,33,34,35).

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

N-[5-[[4-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-5-chloropyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 565.08 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167455070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).