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

C32H35ClFN7O4S — CID 167317627

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-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(NC3CCN(S(C)(=O)=O)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H35ClFN7O4S/c1-20(34)31(42)41-16-15-39(18-23(41)9-12-35)30-25-19-45-28(24-7-3-5-21-6-4-8-26(33)29(21)24)17-27(25)37-32(38-30)36-22-10-13-40(14-11-22)46(2,43)44/h3-8,22-23,28H,1,9-11,13-19H2,2H3,(H,36,37,38)/t23-,28?/m0/s1
InChIKeyUNSKMTFTNHQEHR-UHFKCPIBSA-N
MW668.20 g/mol
LogP4.35
Rot. Bonds7

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-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)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167317627) has the molecular formula C32H35ClFN7O4S and a molecular weight of 668.20 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-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)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID167317627
Molecular FormulaC32H35ClFN7O4S
Molecular Weight668.20 g/mol
Exact Mass667.21
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-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(NC3CCN(S(C)(=O)=O)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H35ClFN7O4S/c1-20(34)31(42)41-16-15-39(18-23(41)9-12-35)30-25-19-45-28(24-7-3-5-21-6-4-8-26(33)29(21)24)17-27(25)37-32(38-30)36-22-10-13-40(14-11-22)46(2,43)44/h3-8,22-23,28H,1,9-11,13-19H2,2H3,(H,36,37,38)/t23-,28?/m0/s1
InChIKeyUNSKMTFTNHQEHR-UHFKCPIBSA-N
XLogP4.35
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-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)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167317627) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-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)amino]-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)amino]-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(NC3CCN(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)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is UNSKMTFTNHQEHR-UHFKCPIBSA-N. The full InChI is InChI=1S/C32H35ClFN7O4S/c1-20(34)31(42)41-16-15-39(18-23(41)9-12-35)30-25-19-45-28(24-7-3-5-21-6-4-8-26(33)29(21)24)17-27(25)37-32(38-30)36-22-10-13-40(14-11-22)46(2,43)44/h3-8,22-23,28H,1,9-11,13-19H2,2H3,(H,36,37,38)/t23-,28?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-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)amino]-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 668.20 g/mol, XLogP of 4.35, 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-[(1-methylsulfonylpiperidin-4-yl)amino]-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 167317627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).