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

C25H25ClFN7O — CID 130202310

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

1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202310) has the molecular formula C25H25ClFN7O and a molecular weight of 493.97 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 130202310
• Molecular Formula: C25H25ClFN7O
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.18
• IUPAC Name: 1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(N)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C25H25ClFN7O/c1-5-18(35)34-13(3)10-33(11-14(34)4)24-16-8-17(26)20(21(27)23(16)30-25(28)31-24)19-12(2)6-7-15-9-29-32-22(15)19/h5-9,13-14H,1,10-11H2,2-4H3,(H,29,32)(H2,28,30,31)/t13-,14+
• InChIKey: GYWSGLGSPALXPK-OKILXGFUSA-N
• XLogP: 4.47
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202310) is 1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(c2nc(N)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is GYWSGLGSPALXPK-OKILXGFUSA-N. The full InChI is InChI=1S/C25H25ClFN7O/c1-5-18(35)34-13(3)10-33(11-14(34)4)24-16-8-17(26)20(21(27)23(16)30-25(28)31-24)19-12(2)6-7-15-9-29-32-22(15)19/h5-9,13-14H,1,10-11H2,2-4H3,(H,29,32)(H2,28,30,31)/t13-,14+.

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

1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 493.97 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-4-[2-amino-6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130202310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).