acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine

C24H21ClF2N6O — CID 172577249

IUPACacetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
SMILESCC#N.COc1nc(N2CCNCC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C22H18ClF2N5O.C2H3N/c1-31-22-28-20-14(21(29-22)30-9-7-26-8-10-30)11-27-19(18(20)25)13-4-2-3-12-5-6-15(24)17(23)16(12)13;1-2-3/h2-6,11,26H,7-10H2,1H3;1H3
InChIKeyGQKOFPGZMZNLKR-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.72
Rot. Bonds3

About acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine

acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine (PubChem CID 172577249) has the molecular formula C24H21ClF2N6O and a molecular weight of 482.92 g/mol. Its IUPAC name is acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Nameacetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
PubChem CID172577249
Molecular FormulaC24H21ClF2N6O
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Nameacetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
SMILESCC#N.COc1nc(N2CCNCC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C22H18ClF2N5O.C2H3N/c1-31-22-28-20-14(21(29-22)30-9-7-26-8-10-30)11-27-19(18(20)25)13-4-2-3-12-5-6-15(24)17(23)16(12)13;1-2-3/h2-6,11,26H,7-10H2,1H3;1H3
InChIKeyGQKOFPGZMZNLKR-UHFFFAOYSA-N
XLogP4.72
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
CID 154644256
acetonitrile;7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577123
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
(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[2-hydroxyethyl(propyl)amino]but-2-en-1-one
CID 169127860
acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577087
(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 169127904
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
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;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide
CID 154644591
ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
CID 176937988
tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine
CID 154644016

Frequently Asked Questions

What is the IUPAC name of acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?
The IUPAC name of acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine (CID 172577249) is acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?
The canonical SMILES for acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine is CC#N.COc1nc(N2CCNCC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.
What is the InChIKey of acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?
The InChIKey is GQKOFPGZMZNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O.C2H3N/c1-31-22-28-20-14(21(29-22)30-9-7-26-8-10-30)11-27-19(18(20)25)13-4-2-3-12-5-6-15(24)17(23)16(12)13;1-2-3/h2-6,11,26H,7-10H2,1H3;1H3.
What are the key properties of acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine?
acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine has a molecular weight of 482.92 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 172577249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).