2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H33ClFN7O4 — CID 138611086

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(=O)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H33ClFN7O4/c1-19(34)31(44)41-14-13-40(16-21(41)9-11-35)30-22-10-12-39(25-8-4-6-20-5-3-7-23(33)29(20)25)17-24(22)36-32(37-30)45-18-26-27(42)15-28(43)38(26)2/h3-8,21,26-27,42H,1,9-10,12-18H2,2H3/t21-,26+,27+/m0/s1
InChIKeyDBGKYSCARXTWDV-GCCWUPBUSA-N
MW634.11 g/mol
LogP3.23
Rot. Bonds7

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 138611086) has the molecular formula C32H33ClFN7O4 and a molecular weight of 634.11 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID138611086
Molecular FormulaC32H33ClFN7O4
Molecular Weight634.11 g/mol
Exact Mass633.23
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(=O)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H33ClFN7O4/c1-19(34)31(44)41-14-13-40(16-21(41)9-11-35)30-22-10-12-39(25-8-4-6-20-5-3-7-23(33)29(20)25)17-24(22)36-32(37-30)45-18-26-27(42)15-28(43)38(26)2/h3-8,21,26-27,42H,1,9-10,12-18H2,2H3/t21-,26+,27+/m0/s1
InChIKeyDBGKYSCARXTWDV-GCCWUPBUSA-N
XLogP3.23
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.11
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)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-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 138611086) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(=O)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is DBGKYSCARXTWDV-GCCWUPBUSA-N. The full InChI is InChI=1S/C32H33ClFN7O4/c1-19(34)31(44)41-14-13-40(16-21(41)9-11-35)30-22-10-12-39(25-8-4-6-20-5-3-7-23(33)29(20)25)17-24(22)36-32(37-30)45-18-26-27(42)15-28(43)38(26)2/h3-8,21,26-27,42H,1,9-10,12-18H2,2H3/t21-,26+,27+/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 634.11 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).