2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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

C33H44FN9O2 — CID 138611351

IUPAC2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C33H44FN9O2/c1-21-14-29-27(16-37-43(29)30-6-4-5-13-44-30)31(22(21)2)41-11-8-26-28(19-41)38-33(45-20-25-15-23(34)17-40(25)3)39-32(26)42-12-10-36-24(18-42)7-9-35/h14,16,23-25,30,36H,4-8,10-13,15,17-20H2,1-3H3/t23-,24+,25+,30?/m1/s1
InChIKeyZHUWHTGMJAWPJQ-UTPGEHTBSA-N
MW617.77 g/mol
LogP3.82
Rot. Bonds7

About 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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 138611351) has the molecular formula C33H44FN9O2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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 CID138611351
Molecular FormulaC33H44FN9O2
Molecular Weight617.77 g/mol
Exact Mass617.36
IUPAC Name2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C33H44FN9O2/c1-21-14-29-27(16-37-43(29)30-6-4-5-13-44-30)31(22(21)2)41-11-8-26-28(19-41)38-33(45-20-25-15-23(34)17-40(25)3)39-32(26)42-12-10-36-24(18-42)7-9-35/h14,16,23-25,30,36H,4-8,10-13,15,17-20H2,1-3H3/t23-,24+,25+,30?/m1/s1
InChIKeyZHUWHTGMJAWPJQ-UTPGEHTBSA-N
XLogP3.82
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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

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-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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 138611351) is 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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 Cc1cc2c(cnn2C2CCCCO2)c(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-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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 ZHUWHTGMJAWPJQ-UTPGEHTBSA-N. The full InChI is InChI=1S/C33H44FN9O2/c1-21-14-29-27(16-37-43(29)30-6-4-5-13-44-30)31(22(21)2)41-11-8-26-28(19-41)38-33(45-20-25-15-23(34)17-40(25)3)39-32(26)42-12-10-36-24(18-42)7-9-35/h14,16,23-25,30,36H,4-8,10-13,15,17-20H2,1-3H3/t23-,24+,25+,30?/m1/s1.
What are the key properties of 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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 617.77 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-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 138611351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).