N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide

C28H33ClFN7O3 — CID 155164961

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155164961) has the molecular formula C28H33ClFN7O3 and a molecular weight of 570.07 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 155164961
• Molecular Formula: C28H33ClFN7O3
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.23
• IUPAC Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCC(NC)C1
• InChI: InChI=1S/C28H33ClFN7O3/c1-6-26(38)34-21-13-22(24(40-5)14-23(21)37-10-8-16(15-37)31-4)35-27-32-9-7-25(36-27)33-20-12-18(29)19(30)11-17(20)28(2,3)39/h6-7,9,11-14,16,31,39H,1,8,10,15H2,2-5H3,(H,34,38)(H2,32,33,35,36)
• InChIKey: OVENKHZNEFGCTD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 123.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
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-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (CID 155164961) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CCC(NC)C1.

What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is OVENKHZNEFGCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O3/c1-6-26(38)34-21-13-22(24(40-5)14-23(21)37-10-8-16(15-37)31-4)35-27-32-9-7-25(36-27)33-20-12-18(29)19(30)11-17(20)28(2,3)39/h6-7,9,11-14,16,31,39H,1,8,10,15H2,2-5H3,(H,34,38)(H2,32,33,35,36).

What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 570.07 g/mol, XLogP of 4.91, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155164961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).