1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C31H35ClFN7O — CID 158865823

About 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158865823) has the molecular formula C31H35ClFN7O and a molecular weight of 576.12 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158865823
• Molecular Formula: C31H35ClFN7O
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.26
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(CC)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H35ClFN7O/c1-7-20-14-38(15-20)31-34-29-21(30(35-31)40-13-17(4)39(12-18(40)5)24(41)8-2)11-22(32)27(28(29)33)25-16(3)9-10-23-26(25)19(6)36-37-23/h8-11,17-18,20H,2,7,12-15H2,1,3-6H3,(H,36,37)/t17-,18+/m1/s1
• InChIKey: MILLRTLGCFJZPK-MSOLQXFVSA-N
• XLogP: 6.04
• TPSA: 81.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
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-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158865823) is 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(CC)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is MILLRTLGCFJZPK-MSOLQXFVSA-N. The full InChI is InChI=1S/C31H35ClFN7O/c1-7-20-14-38(15-20)31-34-29-21(30(35-31)40-13-17(4)39(12-18(40)5)24(41)8-2)11-22(32)27(28(29)33)25-16(3)9-10-23-26(25)19(6)36-37-23/h8-11,17-18,20H,2,7,12-15H2,1,3-6H3,(H,36,37)/t17-,18+/m1/s1.

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

1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 576.12 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-7-(3,5-dimethyl-2H-indazol-4-yl)-2-(3-ethylazetidin-1-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158865823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).