2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C24H19ClF2N6O — CID 172577137

IUPAC2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCOc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C24H19ClF2N6O/c1-34-24-31-22-16(23(32-24)33-10-9-29-14(12-33)7-8-28)11-30-21(20(22)27)15-4-2-3-13-5-6-17(26)19(25)18(13)15/h2-6,11,14,29H,7,9-10,12H2,1H3/t14-/m0/s1
InChIKeyZRODSKSQJBIBBG-AWEZNQCLSA-N
MW480.91 g/mol
LogP4.48
Rot. Bonds4

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

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 172577137) has the molecular formula C24H19ClF2N6O and a molecular weight of 480.91 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID172577137
Molecular FormulaC24H19ClF2N6O
Molecular Weight480.91 g/mol
Exact Mass480.13
IUPAC Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCOc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C24H19ClF2N6O/c1-34-24-31-22-16(23(32-24)33-10-9-29-14(12-33)7-8-28)11-30-21(20(22)27)15-4-2-3-13-5-6-17(26)19(25)18(13)15/h2-6,11,14,29H,7,9-10,12H2,1H3/t14-/m0/s1
InChIKeyZRODSKSQJBIBBG-AWEZNQCLSA-N
XLogP4.48
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211068
acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
CID 172577249
2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 154643843
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
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170447033
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 154644528
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 170793322
(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
7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
CID 172589399
2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211212
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211319
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 162719764

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 172577137) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is COc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is ZRODSKSQJBIBBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19ClF2N6O/c1-34-24-31-22-16(23(32-24)33-10-9-29-14(12-33)7-8-28)11-30-21(20(22)27)15-4-2-3-13-5-6-17(26)19(25)18(13)15/h2-6,11,14,29H,7,9-10,12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 480.91 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 172577137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).