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

C39H45ClFN9O — CID 135388912

IUPAC1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]nc(NCc6ccc(C)c(C)c6)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C39H45ClFN9O/c1-9-31(51)49-17-25(6)50(18-24(49)5)38-28-15-29(40)33(35(41)36(28)43-39(44-38)48-19-27(20-48)47(7)8)32-22(3)11-13-30-34(32)37(46-45-30)42-16-26-12-10-21(2)23(4)14-26/h9-15,24-25,27H,1,16-20H2,2-8H3,(H2,42,45,46)/t24-,25+/m1/s1
InChIKeyWAEQAYLBDABHLE-RPBOFIJWSA-N
MW710.30 g/mol
LogP6.86
Rot. Bonds8

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

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135388912) has the molecular formula C39H45ClFN9O and a molecular weight of 710.30 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135388912
Molecular FormulaC39H45ClFN9O
Molecular Weight710.30 g/mol
Exact Mass709.34
IUPAC Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]nc(NCc6ccc(C)c(C)c6)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C39H45ClFN9O/c1-9-31(51)49-17-25(6)50(18-24(49)5)38-28-15-29(40)33(35(41)36(28)43-39(44-38)48-19-27(20-48)47(7)8)32-22(3)11-13-30-34(32)37(46-45-30)42-16-26-12-10-21(2)23(4)14-26/h9-15,24-25,27H,1,16-20H2,2-8H3,(H2,42,45,46)/t24-,25+/m1/s1
InChIKeyWAEQAYLBDABHLE-RPBOFIJWSA-N
XLogP6.86
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.30
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-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-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 135388912) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-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-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-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-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-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(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]nc(NCc6ccc(C)c(C)c6)c45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WAEQAYLBDABHLE-RPBOFIJWSA-N. The full InChI is InChI=1S/C39H45ClFN9O/c1-9-31(51)49-17-25(6)50(18-24(49)5)38-28-15-29(40)33(35(41)36(28)43-39(44-38)48-19-27(20-48)47(7)8)32-22(3)11-13-30-34(32)37(46-45-30)42-16-26-12-10-21(2)23(4)14-26/h9-15,24-25,27H,1,16-20H2,2-8H3,(H2,42,45,46)/t24-,25+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 710.30 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-[(3,4-dimethylphenyl)methylamino]-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135388912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).