2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile

C26H22ClFN6O3 — CID 170093673

IUPAC2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CCN1C(=O)CN
InChIInChI=1S/C26H22ClFN6O3/c27-20-11-19-24(23(28)22(20)18-10-16(35)9-14-3-1-2-4-17(14)18)31-26(37)32-25(19)33-7-8-34(21(36)12-30)15(13-33)5-6-29/h1-4,9-11,15,35H,5,7-8,12-13,30H2,(H,31,32,37)/t15-/m0/s1
InChIKeyBQWOUPZSNJNZON-HNNXBMFYSA-N
MW520.95 g/mol
LogP3.13
Rot. Bonds4

About 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 170093673) has the molecular formula C26H22ClFN6O3 and a molecular weight of 520.95 g/mol. Its IUPAC name is 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID170093673
Molecular FormulaC26H22ClFN6O3
Molecular Weight520.95 g/mol
Exact Mass520.14
IUPAC Name2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CCN1C(=O)CN
InChIInChI=1S/C26H22ClFN6O3/c27-20-11-19-24(23(28)22(20)18-10-16(35)9-14-3-1-2-4-17(14)18)31-26(37)32-25(19)33-7-8-34(21(36)12-30)15(13-33)5-6-29/h1-4,9-11,15,35H,5,7-8,12-13,30H2,(H,31,32,37)/t15-/m0/s1
InChIKeyBQWOUPZSNJNZON-HNNXBMFYSA-N
XLogP3.13
TPSA139.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[(2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-oxoethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156885507
tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175402127
tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-oxopropan-2-yl]oxyquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 156885351
2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid
CID 156885476
tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175402150
2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155210973
1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165523
2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156885197
2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide
CID 159188840
2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile
CID 155232760
2-[4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170793550
2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575354

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 170093673) is 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CCN1C(=O)CN.
What is the InChIKey of 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is BQWOUPZSNJNZON-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22ClFN6O3/c27-20-11-19-24(23(28)22(20)18-10-16(35)9-14-3-1-2-4-17(14)18)31-26(37)32-25(19)33-7-8-34(21(36)12-30)15(13-33)5-6-29/h1-4,9-11,15,35H,5,7-8,12-13,30H2,(H,31,32,37)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 520.95 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-aminoacetyl)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxo-1H-quinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170093673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).