2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C24H25ClN6S — CID 156885522

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCSc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C24H25ClN6S/c1-32-24-28-20-15-30(21-7-3-5-16-4-2-6-19(25)22(16)21)12-9-18(20)23(29-24)31-13-11-27-17(14-31)8-10-26/h2-7,17,27H,8-9,11-15H2,1H3/t17-/m0/s1
InChIKeyBUYSBENEHUPAIG-KRWDZBQOSA-N
MW465.03 g/mol
LogP4.26
Rot. Bonds4

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 156885522) has the molecular formula C24H25ClN6S and a molecular weight of 465.03 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID156885522
Molecular FormulaC24H25ClN6S
Molecular Weight465.03 g/mol
Exact Mass464.15
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCSc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C24H25ClN6S/c1-32-24-28-20-15-30(21-7-3-5-16-4-2-6-19(25)22(16)21)12-9-18(20)23(29-24)31-13-11-27-17(14-31)8-10-26/h2-7,17,27H,8-9,11-15H2,1H3/t17-/m0/s1
InChIKeyBUYSBENEHUPAIG-KRWDZBQOSA-N
XLogP4.26
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.03
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[(3S)-1-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
CID 167696365
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611152
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 164519908
methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
CID 155344960
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-(pyridin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611228
8-[4-[3-(cyanomethyl)piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 134325750
2-[(2S)-4-[7-(8-chloro-5-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156554928
2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155124649
7-(8-chloronaphthalen-1-yl)-4-methoxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167225322
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 163442818
2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155344658
2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane
CID 166148661

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 156885522) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CSc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is BUYSBENEHUPAIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClN6S/c1-32-24-28-20-15-30(21-7-3-5-16-4-2-6-19(25)22(16)21)12-9-18(20)23(29-24)31-13-11-27-17(14-31)8-10-26/h2-7,17,27H,8-9,11-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 465.03 g/mol, XLogP of 4.26, 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-chloronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156885522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).