2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C27H36FN7O — CID 134326593

IUPAC2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C27H36FN7O/c1-18-5-4-6-25(19(18)2)34-11-8-23-24(16-34)31-27(36-17-22-13-20(28)14-33(22)3)32-26(23)35-12-10-30-21(15-35)7-9-29/h4-6,20-22,30H,7-8,10-17H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyLHZVYQHBTUTMHI-FSSWDIPSSA-N
MW493.63 g/mol
LogP2.77
Rot. Bonds6

About 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134326593) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID134326593
Molecular FormulaC27H36FN7O
Molecular Weight493.63 g/mol
Exact Mass493.30
IUPAC Name2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C27H36FN7O/c1-18-5-4-6-25(19(18)2)34-11-8-23-24(16-34)31-27(36-17-22-13-20(28)14-33(22)3)32-26(23)35-12-10-30-21(15-35)7-9-29/h4-6,20-22,30H,7-8,10-17H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyLHZVYQHBTUTMHI-FSSWDIPSSA-N
XLogP2.77
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134326593) is 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-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-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C.
What is the InChIKey of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is LHZVYQHBTUTMHI-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-18-5-4-6-25(19(18)2)34-11-8-23-24(16-34)31-27(36-17-22-13-20(28)14-33(22)3)32-26(23)35-12-10-30-21(15-35)7-9-29/h4-6,20-22,30H,7-8,10-17H2,1-3H3/t20-,21+,22+/m1/s1.
What are the key properties of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 493.63 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).