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

C28H29ClF2N8O — CID 134170030

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

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 134170030) has the molecular formula C28H29ClF2N8O and a molecular weight of 567.04 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-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-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 134170030
• Molecular Formula: C28H29ClF2N8O
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.21
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-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(F)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C28H29ClF2N8O/c1-5-21(40)38-10-15(3)39(11-14(38)2)27-18-8-19(29)22(23-20(30)7-6-16-9-33-36-25(16)23)24(31)26(18)34-28(35-27)37-12-17(13-37)32-4/h5-9,14-15,17,32H,1,10-13H2,2-4H3,(H,33,36)/t14-,15+/m1/s1
• InChIKey: XUKUTBKFAZVFAO-CABCVRRESA-N
• XLogP: 4.12
• 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	567.04
LogP ≤ 5	4.12
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-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-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-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 134170030) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-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-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-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-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-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(F)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is XUKUTBKFAZVFAO-CABCVRRESA-N. The full InChI is InChI=1S/C28H29ClF2N8O/c1-5-21(40)38-10-15(3)39(11-14(38)2)27-18-8-19(29)22(23-20(30)7-6-16-9-33-36-25(16)23)24(31)26(18)34-28(35-27)37-12-17(13-37)32-4/h5-9,14-15,17,32H,1,10-13H2,2-4H3,(H,33,36)/t14-,15+/m1/s1.

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

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 567.04 g/mol, XLogP of 4.12, 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-7-(6-fluoro-1H-indazol-7-yl)-2-[3-(methylamino)azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134170030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).