(2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid

C36H38FN7O4 — CID 174234391

IUPAC(2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
SMILESCN(C)C1CN(c2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3c4c(c(-c5c(F)cccc5OCc5ccccc5)cc3n2)CCCO4)C1
InChIInChI=1S/C36H38FN7O4/c1-41(2)25-20-43(21-25)35-39-29-18-27(31-28(37)11-6-12-30(31)48-22-23-8-4-3-5-9-23)26-10-7-17-47-33(26)32(29)34(40-35)42-15-16-44(36(45)46)24(19-42)13-14-38/h3-6,8-9,11-12,18,24-25H,7,10,13,15-17,19-22H2,1-2H3,(H,45,46)/t24-/m0/s1
InChIKeyPNJVKPFOZFQXIW-DEOSSOPVSA-N
MW651.74 g/mol
LogP5.17
Rot. Bonds8

About (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid (PubChem CID 174234391) has the molecular formula C36H38FN7O4 and a molecular weight of 651.74 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
PubChem CID174234391
Molecular FormulaC36H38FN7O4
Molecular Weight651.74 g/mol
Exact Mass651.30
IUPAC Name(2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
SMILESCN(C)C1CN(c2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3c4c(c(-c5c(F)cccc5OCc5ccccc5)cc3n2)CCCO4)C1
InChIInChI=1S/C36H38FN7O4/c1-41(2)25-20-43(21-25)35-39-29-18-27(31-28(37)11-6-12-30(31)48-22-23-8-4-3-5-9-23)26-10-7-17-47-33(26)32(29)34(40-35)42-15-16-44(36(45)46)24(19-42)13-14-38/h3-6,8-9,11-12,18,24-25H,7,10,13,15-17,19-22H2,1-2H3,(H,45,46)/t24-/m0/s1
InChIKeyPNJVKPFOZFQXIW-DEOSSOPVSA-N
XLogP5.17
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 174237799
2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)piperidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171582242
2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 174237934
2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 174238067
1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171582186
(2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
CID 174225809
2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[2-(dimethylamino)cyclopentyl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171582439
1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171582405
tert-butyl (2S)-2-(cyanomethyl)-4-[5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
CID 171582282
2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 171582236
2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171582212
benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
CID 171430087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid (CID 174234391) is (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid is CN(C)C1CN(c2nc(N3CCN(C(=O)O)[C@@H](CC#N)C3)c3c4c(c(-c5c(F)cccc5OCc5ccccc5)cc3n2)CCCO4)C1.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
The InChIKey is PNJVKPFOZFQXIW-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H38FN7O4/c1-41(2)25-20-43(21-25)35-39-29-18-27(31-28(37)11-6-12-30(31)48-22-23-8-4-3-5-9-23)26-10-7-17-47-33(26)32(29)34(40-35)42-15-16-44(36(45)46)24(19-42)13-14-38/h3-6,8-9,11-12,18,24-25H,7,10,13,15-17,19-22H2,1-2H3,(H,45,46)/t24-/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid has a molecular weight of 651.74 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-[8-[3-(dimethylamino)azetidin-1-yl]-5-(2-fluoro-6-phenylmethoxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174234391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).