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

C27H37ClN6OS — CID 100786669

IUPAC1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
SMILESS=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C27H37ClN6OS/c28-22-9-7-21(8-10-22)27(11-3-4-12-27)20-29-26(36)32-25-30-23(33-13-5-1-2-6-14-33)19-24(31-25)34-15-17-35-18-16-34/h7-10,19H,1-6,11-18,20H2,(H2,29,30,31,32,36)
InChIKeyIBXUXBKNWLUYGK-UHFFFAOYSA-N
MW529.15 g/mol
LogP5.15
Rot. Bonds6

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

1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100786669) has the molecular formula C27H37ClN6OS and a molecular weight of 529.15 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
PubChem CID100786669
Molecular FormulaC27H37ClN6OS
Molecular Weight529.15 g/mol
Exact Mass528.24
IUPAC Name1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
SMILESS=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C27H37ClN6OS/c28-22-9-7-21(8-10-22)27(11-3-4-12-27)20-29-26(36)32-25-30-23(33-13-5-1-2-6-14-33)19-24(31-25)34-15-17-35-18-16-34/h7-10,19H,1-6,11-18,20H2,(H2,29,30,31,32,36)
InChIKeyIBXUXBKNWLUYGK-UHFFFAOYSA-N
XLogP5.15
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.15
LogP ≤ 55.15
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-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100786639
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100788231
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100788580
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100786620
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100789724
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179324
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100788261
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea (CID 100786669) is 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea?
The InChIKey is IBXUXBKNWLUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6OS/c28-22-9-7-21(8-10-22)27(11-3-4-12-27)20-29-26(36)32-25-30-23(33-13-5-1-2-6-14-33)19-24(31-25)34-15-17-35-18-16-34/h7-10,19H,1-6,11-18,20H2,(H2,29,30,31,32,36).
What are the key properties of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea?
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 529.15 g/mol, XLogP of 5.15, 6 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-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100786669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).