1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea

C33H42ClN7S — CID 100787646

IUPAC1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C33H42ClN7S/c34-27-12-10-11-26(23-27)33(15-6-7-16-33)25-35-32(42)38-31-36-29(40-17-8-1-2-9-18-40)24-30(37-31)41-21-19-39(20-22-41)28-13-4-3-5-14-28/h3-5,10-14,23-24H,1-2,6-9,15-22,25H2,(H2,35,36,37,38,42)
InChIKeyPUUZKLIRRXGGBE-UHFFFAOYSA-N
MW604.27 g/mol
LogP6.64
Rot. Bonds7

About 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea

1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100787646) has the molecular formula C33H42ClN7S and a molecular weight of 604.27 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
PubChem CID100787646
Molecular FormulaC33H42ClN7S
Molecular Weight604.27 g/mol
Exact Mass603.29
IUPAC Name1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C33H42ClN7S/c34-27-12-10-11-26(23-27)33(15-6-7-16-33)25-35-32(42)38-31-36-29(40-17-8-1-2-9-18-40)24-30(37-31)41-21-19-39(20-22-41)28-13-4-3-5-14-28/h3-5,10-14,23-24H,1-2,6-9,15-22,25H2,(H2,35,36,37,38,42)
InChIKeyPUUZKLIRRXGGBE-UHFFFAOYSA-N
XLogP6.64
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.27
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100786620
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100788580
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789777
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788924
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100787482
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100789901
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100790039
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100787543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea (CID 100787646) is 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea is S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea?
The InChIKey is PUUZKLIRRXGGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN7S/c34-27-12-10-11-26(23-27)33(15-6-7-16-33)25-35-32(42)38-31-36-29(40-17-8-1-2-9-18-40)24-30(37-31)41-21-19-39(20-22-41)28-13-4-3-5-14-28/h3-5,10-14,23-24H,1-2,6-9,15-22,25H2,(H2,35,36,37,38,42).
What are the key properties of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea?
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 604.27 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100787646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).