1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C29H32ClFN8O — CID 130202092

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202092) has the molecular formula C29H32ClFN8O and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 130202092
• Molecular Formula: C29H32ClFN8O
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.24
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(NC)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C29H32ClFN8O/c1-6-22(40)38-11-17(4)39(12-16(38)3)28-20-9-21(30)24(23-15(2)7-8-18-10-33-36-26(18)23)25(31)27(20)34-29(35-28)37-13-19(14-37)32-5/h6-10,16-17,19,32H,1,11-14H2,2-5H3,(H,33,36)/t16-,17+/m1/s1
• InChIKey: YEPJGEHMMWQWAP-SJORKVTESA-N
• XLogP: 4.29
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202092) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(NC)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is YEPJGEHMMWQWAP-SJORKVTESA-N. The full InChI is InChI=1S/C29H32ClFN8O/c1-6-22(40)38-11-17(4)39(12-16(38)3)28-20-9-21(30)24(23-15(2)7-8-18-10-33-36-26(18)23)25(31)27(20)34-29(35-28)37-13-19(14-37)32-5/h6-10,16-17,19,32H,1,11-14H2,2-5H3,(H,33,36)/t16-,17+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 563.08 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(methylamino)azetidin-1-yl]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130202092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).