2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H34ClFN6O5S — CID 167317697

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3CCN(S(C)(=O)=O)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H34ClFN6O5S/c1-20(34)31(41)40-16-15-38(18-22(40)9-12-35)30-25-19-44-28(24-7-3-5-21-6-4-8-26(33)29(21)24)17-27(25)36-32(37-30)45-23-10-13-39(14-11-23)46(2,42)43/h3-8,22-23,28H,1,9-11,13-19H2,2H3/t22-,28?/m0/s1
InChIKeyGLYDPSVSGMTGCH-XYXHBKGXSA-N
MW669.18 g/mol
LogP4.31
Rot. Bonds7

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167317697) has the molecular formula C32H34ClFN6O5S and a molecular weight of 669.18 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-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-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID167317697
Molecular FormulaC32H34ClFN6O5S
Molecular Weight669.18 g/mol
Exact Mass668.20
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3CCN(S(C)(=O)=O)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H34ClFN6O5S/c1-20(34)31(41)40-16-15-38(18-22(40)9-12-35)30-25-19-44-28(24-7-3-5-21-6-4-8-26(33)29(21)24)17-27(25)36-32(37-30)45-23-10-13-39(14-11-23)46(2,42)43/h3-8,22-23,28H,1,9-11,13-19H2,2H3/t22-,28?/m0/s1
InChIKeyGLYDPSVSGMTGCH-XYXHBKGXSA-N
XLogP4.31
TPSA128.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.18
LogP ≤ 54.31
H-Bond Donors ≤ 50
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-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-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

Related Compounds

CID 156461318
CID 156461318
CID 156461302
CID 156461302
CID 156461307
CID 156461307
CID 156461314
CID 156461314
CID 156461320
CID 156461320
CID 156461322
CID 156461322
CID 156461324
CID 156461324
CID 156461327
CID 156461327
CID 156461330
CID 156461330
CID 156461341
CID 156461341
CID 156461356
CID 156461356
CID 156461393
CID 156461393

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-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-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167317697) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-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-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-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-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC3CCN(S(C)(=O)=O)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is GLYDPSVSGMTGCH-XYXHBKGXSA-N. The full InChI is InChI=1S/C32H34ClFN6O5S/c1-20(34)31(41)40-16-15-38(18-22(40)9-12-35)30-25-19-44-28(24-7-3-5-21-6-4-8-26(33)29(21)24)17-27(25)36-32(37-30)45-23-10-13-39(14-11-23)46(2,42)43/h3-8,22-23,28H,1,9-11,13-19H2,2H3/t22-,28?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 669.18 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 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-(1-methylsulfonylpiperidin-4-yl)oxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167317697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).