4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide

C18H20ClN7O2 — CID 23658126

IUPAC4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C18H20ClN7O2/c19-12-3-1-11(2-4-12)9-21-16(27)18(20)5-7-26(8-6-18)15-13-14(22-10-23-15)25-17(28)24-13/h1-4,10H,5-9,20H2,(H,21,27)(H2,22,23,24,25,28)
InChIKeyVOFMVALFVCCIBZ-UHFFFAOYSA-N
MW401.86 g/mol
LogP0.91
Rot. Bonds4

About 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide

4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide (PubChem CID 23658126) has the molecular formula C18H20ClN7O2 and a molecular weight of 401.86 g/mol. Its IUPAC name is 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide
PubChem CID23658126
Molecular FormulaC18H20ClN7O2
Molecular Weight401.86 g/mol
Exact Mass401.14
IUPAC Name4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C18H20ClN7O2/c19-12-3-1-11(2-4-12)9-21-16(27)18(20)5-7-26(8-6-18)15-13-14(22-10-23-15)25-17(28)24-13/h1-4,10H,5-9,20H2,(H,21,27)(H2,22,23,24,25,28)
InChIKeyVOFMVALFVCCIBZ-UHFFFAOYSA-N
XLogP0.91
TPSA132.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide (CID 23658126) is 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide is NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1.
What is the InChIKey of 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide?
The InChIKey is VOFMVALFVCCIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O2/c19-12-3-1-11(2-4-12)9-21-16(27)18(20)5-7-26(8-6-18)15-13-14(22-10-23-15)25-17(28)24-13/h1-4,10H,5-9,20H2,(H,21,27)(H2,22,23,24,25,28).
What are the key properties of 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide?
4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide has a molecular weight of 401.86 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-chlorophenyl)methyl]-1-(8-oxo-7,9-dihydropurin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 23658126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).