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

C35H41ClFN7O2 — CID 167317650

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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(N3CCC(N(CC)CC)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C35H41ClFN7O2/c1-4-41(5-2)25-13-16-42(17-14-25)35-39-30-20-31(27-10-6-8-24-9-7-11-29(36)32(24)27)46-22-28(30)33(40-35)43-18-19-44(34(45)23(3)37)26(21-43)12-15-38/h6-11,25-26,31H,3-5,12-14,16-22H2,1-2H3/t26-,31?/m0/s1
InChIKeyACDOLTWUTGRNIF-PAMMARIWSA-N
MW646.21 g/mol
LogP5.82
Rot. Bonds8

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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-[4-(diethylamino)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167317650) has the molecular formula C35H41ClFN7O2 and a molecular weight of 646.21 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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-[4-(diethylamino)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID167317650
Molecular FormulaC35H41ClFN7O2
Molecular Weight646.21 g/mol
Exact Mass645.30
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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(N3CCC(N(CC)CC)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C35H41ClFN7O2/c1-4-41(5-2)25-13-16-42(17-14-25)35-39-30-20-31(27-10-6-8-24-9-7-11-29(36)32(24)27)46-22-28(30)33(40-35)43-18-19-44(34(45)23(3)37)26(21-43)12-15-38/h6-11,25-26,31H,3-5,12-14,16-22H2,1-2H3/t26-,31?/m0/s1
InChIKeyACDOLTWUTGRNIF-PAMMARIWSA-N
XLogP5.82
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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-[4-(diethylamino)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167317650) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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-[4-(diethylamino)piperidin-1-yl]-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-[4-(diethylamino)piperidin-1-yl]-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(N3CCC(N(CC)CC)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-[4-(diethylamino)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is ACDOLTWUTGRNIF-PAMMARIWSA-N. The full InChI is InChI=1S/C35H41ClFN7O2/c1-4-41(5-2)25-13-16-42(17-14-25)35-39-30-20-31(27-10-6-8-24-9-7-11-29(36)32(24)27)46-22-28(30)33(40-35)43-18-19-44(34(45)23(3)37)26(21-43)12-15-38/h6-11,25-26,31H,3-5,12-14,16-22H2,1-2H3/t26-,31?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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-[4-(diethylamino)piperidin-1-yl]-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 646.21 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[4-(diethylamino)piperidin-1-yl]-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 167317650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).