4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine

C28H34ClN5S — CID 66904243

IUPAC4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESClc1ccc(Sc2ccccc2CN2CCC(Nc3nccc(N4CCCCCC4)n3)CC2)cc1
InChIInChI=1S/C28H34ClN5S/c29-23-9-11-25(12-10-23)35-26-8-4-3-7-22(26)21-33-19-14-24(15-20-33)31-28-30-16-13-27(32-28)34-17-5-1-2-6-18-34/h3-4,7-13,16,24H,1-2,5-6,14-15,17-21H2,(H,30,31,32)
InChIKeyNRFZQSULDBBSMA-UHFFFAOYSA-N
MW508.14 g/mol
LogP6.74
Rot. Bonds7

About 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 66904243) has the molecular formula C28H34ClN5S and a molecular weight of 508.14 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine
PubChem CID66904243
Molecular FormulaC28H34ClN5S
Molecular Weight508.14 g/mol
Exact Mass507.22
IUPAC Name4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESClc1ccc(Sc2ccccc2CN2CCC(Nc3nccc(N4CCCCCC4)n3)CC2)cc1
InChIInChI=1S/C28H34ClN5S/c29-23-9-11-25(12-10-23)35-26-8-4-3-7-22(26)21-33-19-14-24(15-20-33)31-28-30-16-13-27(32-28)34-17-5-1-2-6-18-34/h3-4,7-13,16,24H,1-2,5-6,14-15,17-21H2,(H,30,31,32)
InChIKeyNRFZQSULDBBSMA-UHFFFAOYSA-N
XLogP6.74
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.14
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine (CID 66904243) is 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine is Clc1ccc(Sc2ccccc2CN2CCC(Nc3nccc(N4CCCCCC4)n3)CC2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is NRFZQSULDBBSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5S/c29-23-9-11-25(12-10-23)35-26-8-4-3-7-22(26)21-33-19-14-24(15-20-33)31-28-30-16-13-27(32-28)34-17-5-1-2-6-18-34/h3-4,7-13,16,24H,1-2,5-6,14-15,17-21H2,(H,30,31,32).
What are the key properties of 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 508.14 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).