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

C24H19ClF2N6 — CID 155211068

IUPAC2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1nc(N2CCNC(CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C24H19ClF2N6/c1-13-31-23-17(24(32-13)33-10-9-29-15(12-33)7-8-28)11-30-22(21(23)27)16-4-2-3-14-5-6-18(26)20(25)19(14)16/h2-6,11,15,29H,7,9-10,12H2,1H3
InChIKeyZHPXVRLRACNBKC-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.78
Rot. Bonds3

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

2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155211068) has the molecular formula C24H19ClF2N6 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID155211068
Molecular FormulaC24H19ClF2N6
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1nc(N2CCNC(CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C24H19ClF2N6/c1-13-31-23-17(24(32-13)33-10-9-29-15(12-33)7-8-28)11-30-22(21(23)27)16-4-2-3-14-5-6-18(26)20(25)19(14)16/h2-6,11,15,29H,7,9-10,12H2,1H3
InChIKeyZHPXVRLRACNBKC-UHFFFAOYSA-N
XLogP4.78
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 154643843
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
acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644539
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-[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-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 164922384
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
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630003
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 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) is 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1nc(N2CCNC(CC#N)C2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.
What is the InChIKey of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is ZHPXVRLRACNBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N6/c1-13-31-23-17(24(32-13)33-10-9-29-15(12-33)7-8-28)11-30-22(21(23)27)16-4-2-3-14-5-6-18(26)20(25)19(14)16/h2-6,11,15,29H,7,9-10,12H2,1H3.
What are the key properties of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 464.91 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155211068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).