tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate

C32H37ClFN9O2 — CID 145314797

IUPACtert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc2[nH]nc(C#N)c2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C32H37ClFN9O2/c1-17-8-9-22-26(23(13-35)39-38-22)24(17)25-21(33)12-20-28(27(25)34)36-30(42-15-19(16-42)40(6)7)37-29(20)41-10-11-43(18(2)14-41)31(44)45-32(3,4)5/h8-9,12,18-19H,10-11,14-16H2,1-7H3,(H,38,39)
InChIKeyDOFPZTPDXAJMTK-UHFFFAOYSA-N
MW634.16 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 145314797) has the molecular formula C32H37ClFN9O2 and a molecular weight of 634.16 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID145314797
Molecular FormulaC32H37ClFN9O2
Molecular Weight634.16 g/mol
Exact Mass633.27
IUPAC Nametert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc2[nH]nc(C#N)c2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc(N3CC(N(C)C)C3)nc2c1F
InChIInChI=1S/C32H37ClFN9O2/c1-17-8-9-22-26(23(13-35)39-38-22)24(17)25-21(33)12-20-28(27(25)34)36-30(42-15-19(16-42)40(6)7)37-29(20)41-10-11-43(18(2)14-41)31(44)45-32(3,4)5/h8-9,12,18-19H,10-11,14-16H2,1-7H3,(H,38,39)
InChIKeyDOFPZTPDXAJMTK-UHFFFAOYSA-N
XLogP5.34
TPSA117.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.16
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
1-[4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(1H-indazol-3-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314851
1-[4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314770
1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 148825380
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]propan-1-one;tert-butyl (2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-3-nitro-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one;1-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-7-(5-methyl-3-nitro-2H-indazol-4-yl)quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;dichlorotin;nitric acid;prop-2-enoyl chloride;sulfuric acid
CID 159451659
1-[4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 142484112
1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one
CID 145314841
1-[6-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 164731449
tert-butyl (1R,5S)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175961471
1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 158805809
tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175961427
tert-butyl (5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170095664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate (CID 145314797) is tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate is Cc1ccc2[nH]nc(C#N)c2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc(N3CC(N(C)C)C3)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DOFPZTPDXAJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN9O2/c1-17-8-9-22-26(23(13-35)39-38-22)24(17)25-21(33)12-20-28(27(25)34)36-30(42-15-19(16-42)40(6)7)37-29(20)41-10-11-43(18(2)14-41)31(44)45-32(3,4)5/h8-9,12,18-19H,10-11,14-16H2,1-7H3,(H,38,39).
What are the key properties of tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 634.16 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-7-(3-cyano-5-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145314797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).