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

C26H34FN7O2 — CID 134325666

IUPAC2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCOc1c(F)cccc1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNC(CC#N)C2)C1
InChIInChI=1S/C26H34FN7O2/c1-32-12-4-5-19(32)17-36-26-30-22-16-33(23-7-3-6-21(27)24(23)35-2)13-9-20(22)25(31-26)34-14-11-29-18(15-34)8-10-28/h3,6-7,18-19,29H,4-5,8-9,11-17H2,1-2H3/t18?,19-/m0/s1
InChIKeyDKTMCHCCFHFVBF-GGYWPGCISA-N
MW495.60 g/mol
LogP2.35
Rot. Bonds7

About 2-[4-[7-(3-fluoro-2-methoxyphenyl)-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-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134325666) has the molecular formula C26H34FN7O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[4-[7-(3-fluoro-2-methoxyphenyl)-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-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID134325666
Molecular FormulaC26H34FN7O2
Molecular Weight495.60 g/mol
Exact Mass495.28
IUPAC Name2-[4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCOc1c(F)cccc1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNC(CC#N)C2)C1
InChIInChI=1S/C26H34FN7O2/c1-32-12-4-5-19(32)17-36-26-30-22-16-33(23-7-3-6-21(27)24(23)35-2)13-9-20(22)25(31-26)34-14-11-29-18(15-34)8-10-28/h3,6-7,18-19,29H,4-5,8-9,11-17H2,1-2H3/t18?,19-/m0/s1
InChIKeyDKTMCHCCFHFVBF-GGYWPGCISA-N
XLogP2.35
TPSA89.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-fluoro-2-methoxyphenyl)-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-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134325666) is 2-[4-[7-(3-fluoro-2-methoxyphenyl)-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-(3-fluoro-2-methoxyphenyl)-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-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is COc1c(F)cccc1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNC(CC#N)C2)C1.
What is the InChIKey of 2-[4-[7-(3-fluoro-2-methoxyphenyl)-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 DKTMCHCCFHFVBF-GGYWPGCISA-N. The full InChI is InChI=1S/C26H34FN7O2/c1-32-12-4-5-19(32)17-36-26-30-22-16-33(23-7-3-6-21(27)24(23)35-2)13-9-20(22)25(31-26)34-14-11-29-18(15-34)8-10-28/h3,6-7,18-19,29H,4-5,8-9,11-17H2,1-2H3/t18?,19-/m0/s1.
What are the key properties of 2-[4-[7-(3-fluoro-2-methoxyphenyl)-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-(3-fluoro-2-methoxyphenyl)-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 495.60 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(3-fluoro-2-methoxyphenyl)-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 134325666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).