2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile

C26H22F2N6O — CID 155232760

IUPAC2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(F)cc5ccccc45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C26H22F2N6O/c1-2-22(35)34-10-9-33(14-18(34)7-8-29)26-21-13-30-24(23(28)25(21)31-15-32-26)20-12-17(27)11-16-5-3-4-6-19(16)20/h3-6,11-13,15,18H,2,7,9-10,14H2,1H3/t18-/m0/s1
InChIKeyKSZZAHQSDIPLIL-SFHVURJKSA-N
MW472.50 g/mol
LogP4.46
Rot. Bonds4

About 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile (PubChem CID 155232760) has the molecular formula C26H22F2N6O and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile
PubChem CID155232760
Molecular FormulaC26H22F2N6O
Molecular Weight472.50 g/mol
Exact Mass472.18
IUPAC Name2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile
SMILESCCC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(F)cc5ccccc45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C26H22F2N6O/c1-2-22(35)34-10-9-33(14-18(34)7-8-29)26-21-13-30-24(23(28)25(21)31-15-32-26)20-12-17(27)11-16-5-3-4-6-19(16)20/h3-6,11-13,15,18H,2,7,9-10,14H2,1H3/t18-/m0/s1
InChIKeyKSZZAHQSDIPLIL-SFHVURJKSA-N
XLogP4.46
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155210973
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-[(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
4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile
CID 155211008
2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 144829254
tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644390
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 154643911
(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
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
2-[(2S)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170449069
2-[(2S)-4-[8-fluoro-7-(2-fluorophenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175819142
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile (CID 155232760) is 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile is CCC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(F)cc5ccccc45)ncc23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile?
The InChIKey is KSZZAHQSDIPLIL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F2N6O/c1-2-22(35)34-10-9-33(14-18(34)7-8-29)26-21-13-30-24(23(28)25(21)31-15-32-26)20-12-17(27)11-16-5-3-4-6-19(16)20/h3-6,11-13,15,18H,2,7,9-10,14H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile has a molecular weight of 472.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155232760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).