2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C24H19FN6O3 — CID 155210973

IUPAC2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESN#CCC1CN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1C(=O)O
InChIInChI=1S/C24H19FN6O3/c25-20-21(18-10-16(32)9-14-3-1-2-4-17(14)18)27-11-19-22(20)28-13-29-23(19)30-7-8-31(24(33)34)15(12-30)5-6-26/h1-4,9-11,13,15,32H,5,7-8,12H2,(H,33,34)
InChIKeyDBBIXTXJZKMSMB-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.77
Rot. Bonds3

About 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 155210973) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID155210973
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESN#CCC1CN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1C(=O)O
InChIInChI=1S/C24H19FN6O3/c25-20-21(18-10-16(32)9-14-3-1-2-4-17(14)18)27-11-19-22(20)28-13-29-23(19)30-7-8-31(24(33)34)15(12-30)5-6-26/h1-4,9-11,13,15,32H,5,7-8,12H2,(H,33,34)
InChIKeyDBBIXTXJZKMSMB-UHFFFAOYSA-N
XLogP3.77
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile
CID 155232760
tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630094
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
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
CID 154644380
2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 154644437
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155210991
4-(4-amino-8-fluoropyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 155630281
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
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
4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile
CID 155211008
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
4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310606

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 155210973) is 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is N#CCC1CN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1C(=O)O.
What is the InChIKey of 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is DBBIXTXJZKMSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3/c25-20-21(18-10-16(32)9-14-3-1-2-4-17(14)18)27-11-19-22(20)28-13-29-23(19)30-7-8-31(24(33)34)15(12-30)5-6-26/h1-4,9-11,13,15,32H,5,7-8,12H2,(H,33,34).
What are the key properties of 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 458.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155210973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).