1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea

C28H39ClN6S — CID 100787482

IUPAC1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1
InChIInChI=1S/C28H39ClN6S/c1-21-9-8-16-35(19-21)25-18-24(34-14-5-2-6-15-34)31-26(32-25)33-27(36)30-20-28(12-3-4-13-28)22-10-7-11-23(29)17-22/h7,10-11,17-18,21H,2-6,8-9,12-16,19-20H2,1H3,(H2,30,31,32,33,36)/t21-/m1/s1
InChIKeyQVLKBTUYBJJPDC-OAQYLSRUSA-N
MW527.18 g/mol
LogP6.16
Rot. Bonds6

About 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100787482) has the molecular formula C28H39ClN6S and a molecular weight of 527.18 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100787482
Molecular FormulaC28H39ClN6S
Molecular Weight527.18 g/mol
Exact Mass526.26
IUPAC Name1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1
InChIInChI=1S/C28H39ClN6S/c1-21-9-8-16-35(19-21)25-18-24(34-14-5-2-6-15-34)31-26(32-25)33-27(36)30-20-28(12-3-4-13-28)22-10-7-11-23(29)17-22/h7,10-11,17-18,21H,2-6,8-9,12-16,19-20H2,1H3,(H2,30,31,32,33,36)/t21-/m1/s1
InChIKeyQVLKBTUYBJJPDC-OAQYLSRUSA-N
XLogP6.16
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.18
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786565
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100787583
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179402
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045718
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789923
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179016
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100788580
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787528
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)cyclopentyl]methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100787523
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclohexyl]methyl]thiourea
CID 100788844

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea (CID 100787482) is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is QVLKBTUYBJJPDC-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H39ClN6S/c1-21-9-8-16-35(19-21)25-18-24(34-14-5-2-6-15-34)31-26(32-25)33-27(36)30-20-28(12-3-4-13-28)22-10-7-11-23(29)17-22/h7,10-11,17-18,21H,2-6,8-9,12-16,19-20H2,1H3,(H2,30,31,32,33,36)/t21-/m1/s1.
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea?
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 527.18 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100787482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).