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

C30H35ClFN9O — CID 130202150

IUPAC1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-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(N)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H35ClFN9O/c1-7-22(42)40-11-17(4)41(12-16(40)3)29-19-10-20(31)24(23-15(2)8-9-21-25(23)28(33)37-36-21)26(32)27(19)34-30(35-29)39-13-18(14-39)38(5)6/h7-10,16-18H,1,11-14H2,2-6H3,(H3,33,36,37)/t16-,17+/m1/s1
InChIKeyMEVTVZQBFGYAED-SJORKVTESA-N
MW592.12 g/mol
LogP4.22
Rot. Bonds5

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

1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202150) has the molecular formula C30H35ClFN9O and a molecular weight of 592.12 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130202150
Molecular FormulaC30H35ClFN9O
Molecular Weight592.12 g/mol
Exact Mass591.26
IUPAC Name1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-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(N)c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H35ClFN9O/c1-7-22(42)40-11-17(4)41(12-16(40)3)29-19-10-20(31)24(23-15(2)8-9-21-25(23)28(33)37-36-21)26(32)27(19)34-30(35-29)39-13-18(14-39)38(5)6/h7-10,16-18H,1,11-14H2,2-6H3,(H3,33,36,37)/t16-,17+/m1/s1
InChIKeyMEVTVZQBFGYAED-SJORKVTESA-N
XLogP4.22
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.12
LogP ≤ 54.22
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-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-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-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202150) is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-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-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-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(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is MEVTVZQBFGYAED-SJORKVTESA-N. The full InChI is InChI=1S/C30H35ClFN9O/c1-7-22(42)40-11-17(4)41(12-16(40)3)29-19-10-20(31)24(23-15(2)8-9-21-25(23)28(33)37-36-21)26(32)27(19)34-30(35-29)39-13-18(14-39)38(5)6/h7-10,16-18H,1,11-14H2,2-6H3,(H3,33,36,37)/t16-,17+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 592.12 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130202150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).