1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile

C27H27ClN8O3S — CID 164925054

IUPAC1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(CS(=O)(=O)n3cnc(C#N)n3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C27H27ClN8O3S/c1-34-11-4-7-19(34)15-39-27-31-22-14-35(24-9-3-6-18-5-2-8-21(28)26(18)24)12-10-20(22)23(32-27)16-40(37,38)36-17-30-25(13-29)33-36/h2-3,5-6,8-9,17,19H,4,7,10-12,14-16H2,1H3/t19-/m0/s1
InChIKeyAORXWPJSMPQUHA-IBGZPJMESA-N
MW579.09 g/mol
LogP3.16
Rot. Bonds7

About 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile

1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 164925054) has the molecular formula C27H27ClN8O3S and a molecular weight of 579.09 g/mol. Its IUPAC name is 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile
PubChem CID164925054
Molecular FormulaC27H27ClN8O3S
Molecular Weight579.09 g/mol
Exact Mass578.16
IUPAC Name1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(CS(=O)(=O)n3cnc(C#N)n3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C27H27ClN8O3S/c1-34-11-4-7-19(34)15-39-27-31-22-14-35(24-9-3-6-18-5-2-8-21(28)26(18)24)12-10-20(22)23(32-27)16-40(37,38)36-17-30-25(13-29)33-36/h2-3,5-6,8-9,17,19H,4,7,10-12,14-16H2,1H3/t19-/m0/s1
InChIKeyAORXWPJSMPQUHA-IBGZPJMESA-N
XLogP3.16
TPSA130.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.09
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile with MolForge

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Related Compounds

7-(8-chloronaphthalen-1-yl)-4-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 154718344
[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
CID 138611277
7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 164925241
7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 178000319
7-(8-chloronaphthalen-1-yl)-4-(1-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167225980
7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 169098191
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-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325881
7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 176597033
7-(8-chloronaphthalen-1-yl)-4-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 169013093
(2E)-2-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ylidene]acetonitrile
CID 174149478
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638222

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile (CID 164925054) is 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile is CN1CCC[C@H]1COc1nc2c(c(CS(=O)(=O)n3cnc(C#N)n3)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is AORXWPJSMPQUHA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClN8O3S/c1-34-11-4-7-19(34)15-39-27-31-22-14-35(24-9-3-6-18-5-2-8-21(28)26(18)24)12-10-20(22)23(32-27)16-40(37,38)36-17-30-25(13-29)33-36/h2-3,5-6,8-9,17,19H,4,7,10-12,14-16H2,1H3/t19-/m0/s1.
What are the key properties of 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile?
1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 579.09 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]methylsulfonyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 164925054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).