CID 54578172

C32H38N7O2 — CID 54578172

IUPAC—
SMILESCCCCc1nc(C)n(CC2=CC(C)(C)N([O])C2(C)C)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H38N7O2/c1-7-8-13-28-27(30(40)38(21(2)33-28)20-24-19-31(3,4)39(41)32(24,5)6)18-22-14-16-23(17-15-22)25-11-9-10-12-26(25)29-34-36-37-35-29/h9-12,14-17,19H,7-8,13,18,20H2,1-6H3,(H,34,35,36,37)
InChIKeyHMDWKVORUFFQGF-UHFFFAOYSA-N
MW552.70 g/mol
LogP5.48
Rot. Bonds9

About CID 54578172

CID 54578172 (PubChem CID 54578172) has the molecular formula C32H38N7O2 and a molecular weight of 552.70 g/mol.

Molecular Properties

Compound NameCID 54578172
PubChem CID54578172
Molecular FormulaC32H38N7O2
Molecular Weight552.70 g/mol
Exact Mass552.31
IUPAC Name—
SMILESCCCCc1nc(C)n(CC2=CC(C)(C)N([O])C2(C)C)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H38N7O2/c1-7-8-13-28-27(30(40)38(21(2)33-28)20-24-19-31(3,4)39(41)32(24,5)6)18-22-14-16-23(17-15-22)25-11-9-10-12-26(25)29-34-36-37-35-29/h9-12,14-17,19H,7-8,13,18,20H2,1-6H3,(H,34,35,36,37)
InChIKeyHMDWKVORUFFQGF-UHFFFAOYSA-N
XLogP5.48
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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6-butyl-2-methyl-3-(5-propoxypyrimidin-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945381
2-[2-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]pyrimidin-5-yl]oxyacetamide
CID 58075166
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 139638314
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 10509161
6-butyl-2-methyl-5-[(4-phenylphenyl)methyl]-3-propylpyrimidin-4-one
CID 59785853
4-butyl-2-methyl-6-methylsulfonyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine
CID 154148882
2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 87118850
6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
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N-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of CID 54578172?
The IUPAC name of CID 54578172 (CID 54578172) is not available.
What is the SMILES notation for CID 54578172?
The canonical SMILES for CID 54578172 is CCCCc1nc(C)n(CC2=CC(C)(C)N([O])C2(C)C)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of CID 54578172?
The InChIKey is HMDWKVORUFFQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N7O2/c1-7-8-13-28-27(30(40)38(21(2)33-28)20-24-19-31(3,4)39(41)32(24,5)6)18-22-14-16-23(17-15-22)25-11-9-10-12-26(25)29-34-36-37-35-29/h9-12,14-17,19H,7-8,13,18,20H2,1-6H3,(H,34,35,36,37).
What are the key properties of CID 54578172?
CID 54578172 has a molecular weight of 552.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54578172 is sourced from PubChem (CID 54578172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).