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

C26H33F2N7O — CID 134326314

IUPAC2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1ccccc1C(F)F)C2
InChIInChI=1S/C26H33F2N7O/c1-33-12-4-5-19(33)17-36-26-31-22-16-34(23-7-3-2-6-21(23)24(27)28)13-9-20(22)25(32-26)35-14-11-30-18(15-35)8-10-29/h2-3,6-7,18-19,24,30H,4-5,8-9,11-17H2,1H3/t18?,19-/m0/s1
InChIKeyLBKDWFYMUBDPBK-GGYWPGCISA-N
MW497.59 g/mol
LogP3.14
Rot. Bonds7

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

2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134326314) has the molecular formula C26H33F2N7O and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID134326314
Molecular FormulaC26H33F2N7O
Molecular Weight497.59 g/mol
Exact Mass497.27
IUPAC Name2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1ccccc1C(F)F)C2
InChIInChI=1S/C26H33F2N7O/c1-33-12-4-5-19(33)17-36-26-31-22-16-34(23-7-3-2-6-21(23)24(27)28)13-9-20(22)25(32-26)35-14-11-30-18(15-35)8-10-29/h2-3,6-7,18-19,24,30H,4-5,8-9,11-17H2,1H3/t18?,19-/m0/s1
InChIKeyLBKDWFYMUBDPBK-GGYWPGCISA-N
XLogP3.14
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-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-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-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-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134326314) is 2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-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-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-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-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1ccccc1C(F)F)C2.
What is the InChIKey of 2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is LBKDWFYMUBDPBK-GGYWPGCISA-N. The full InChI is InChI=1S/C26H33F2N7O/c1-33-12-4-5-19(33)17-36-26-31-22-16-34(23-7-3-2-6-21(23)24(27)28)13-9-20(22)25(32-26)35-14-11-30-18(15-35)8-10-29/h2-3,6-7,18-19,24,30H,4-5,8-9,11-17H2,1H3/t18?,19-/m0/s1.
What are the key properties of 2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-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 497.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-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 134326314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).