1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile

C29H34ClN7 — CID 44534123

IUPAC1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile
SMILESCC(Cc1ccc(Cl)cc1)Nc1nc(NC2CCCC2)nc(N2CCC(C#N)(c3ccccc3)CC2)n1
InChIInChI=1S/C29H34ClN7/c1-21(19-22-11-13-24(30)14-12-22)32-26-34-27(33-25-9-5-6-10-25)36-28(35-26)37-17-15-29(20-31,16-18-37)23-7-3-2-4-8-23/h2-4,7-8,11-14,21,25H,5-6,9-10,15-19H2,1H3,(H2,32,33,34,35,36)
InChIKeyIJLOEMOCCAATOK-UHFFFAOYSA-N
MW516.09 g/mol
LogP5.98
Rot. Bonds8

About 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile

1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 44534123) has the molecular formula C29H34ClN7 and a molecular weight of 516.09 g/mol. Its IUPAC name is 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile
PubChem CID44534123
Molecular FormulaC29H34ClN7
Molecular Weight516.09 g/mol
Exact Mass515.26
IUPAC Name1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile
SMILESCC(Cc1ccc(Cl)cc1)Nc1nc(NC2CCCC2)nc(N2CCC(C#N)(c3ccccc3)CC2)n1
InChIInChI=1S/C29H34ClN7/c1-21(19-22-11-13-24(30)14-12-22)32-26-34-27(33-25-9-5-6-10-25)36-28(35-26)37-17-15-29(20-31,16-18-37)23-7-3-2-4-8-23/h2-4,7-8,11-14,21,25H,5-6,9-10,15-19H2,1H3,(H2,32,33,34,35,36)
InChIKeyIJLOEMOCCAATOK-UHFFFAOYSA-N
XLogP5.98
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile (CID 44534123) is 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile is CC(Cc1ccc(Cl)cc1)Nc1nc(NC2CCCC2)nc(N2CCC(C#N)(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is IJLOEMOCCAATOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7/c1-21(19-22-11-13-24(30)14-12-22)32-26-34-27(33-25-9-5-6-10-25)36-28(35-26)37-17-15-29(20-31,16-18-37)23-7-3-2-4-8-23/h2-4,7-8,11-14,21,25H,5-6,9-10,15-19H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile?
1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 516.09 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-chlorophenyl)propan-2-ylamino]-6-(cyclopentylamino)-1,3,5-triazin-2-yl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 44534123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).