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

C32H39ClFN9O — CID 135388943

IUPAC1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-(ethylamino)-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(NCC)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H39ClFN9O/c1-8-24(44)42-13-19(5)43(14-18(42)4)31-21-12-22(33)26(25-17(3)10-11-23-27(25)30(35-9-2)39-38-23)28(34)29(21)36-32(37-31)41-15-20(16-41)40(6)7/h8,10-12,18-20H,1,9,13-16H2,2-7H3,(H2,35,38,39)/t18-,19+/m1/s1
InChIKeyUBNXSPPLMAASDI-MOPGFXCFSA-N
MW620.18 g/mol
LogP5.07
Rot. Bonds7

About 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-(ethylamino)-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-(ethylamino)-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135388943) has the molecular formula C32H39ClFN9O and a molecular weight of 620.18 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-(ethylamino)-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-(ethylamino)-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135388943
Molecular FormulaC32H39ClFN9O
Molecular Weight620.18 g/mol
Exact Mass619.30
IUPAC Name1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-(ethylamino)-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(NCC)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H39ClFN9O/c1-8-24(44)42-13-19(5)43(14-18(42)4)31-21-12-22(33)26(25-17(3)10-11-23-27(25)30(35-9-2)39-38-23)28(34)29(21)36-32(37-31)41-15-20(16-41)40(6)7/h8,10-12,18-20H,1,9,13-16H2,2-7H3,(H2,35,38,39)/t18-,19+/m1/s1
InChIKeyUBNXSPPLMAASDI-MOPGFXCFSA-N
XLogP5.07
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.18
LogP ≤ 55.07
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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 135388943) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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(NCC)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-(ethylamino)-5-methyl-1H-indazol-4-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is UBNXSPPLMAASDI-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H39ClFN9O/c1-8-24(44)42-13-19(5)43(14-18(42)4)31-21-12-22(33)26(25-17(3)10-11-23-27(25)30(35-9-2)39-38-23)28(34)29(21)36-32(37-31)41-15-20(16-41)40(6)7/h8,10-12,18-20H,1,9,13-16H2,2-7H3,(H2,35,38,39)/t18-,19+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[3-(ethylamino)-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-(ethylamino)-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 620.18 g/mol, XLogP of 5.07, 7 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-(ethylamino)-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 135388943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).