1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C27H39N7S — CID 133197315

IUPAC1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCC1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)C1
InChIInChI=1S/C27H39N7S/c1-21-8-7-17-34(20-21)25-18-24(33-15-3-2-4-16-33)29-26(30-25)31-27(35)28-19-22-9-11-23(12-10-22)32-13-5-6-14-32/h9-12,18,21H,2-8,13-17,19-20H2,1H3,(H2,28,29,30,31,35)
InChIKeyTUAINZNIKASPEZ-UHFFFAOYSA-N
MW493.73 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 133197315) has the molecular formula C27H39N7S and a molecular weight of 493.73 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID133197315
Molecular FormulaC27H39N7S
Molecular Weight493.73 g/mol
Exact Mass493.30
IUPAC Name1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCC1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)C1
InChIInChI=1S/C27H39N7S/c1-21-8-7-17-34(20-21)25-18-24(33-15-3-2-4-16-33)29-26(30-25)31-27(35)28-19-22-9-11-23(12-10-22)32-13-5-6-14-32/h9-12,18,21H,2-8,13-17,19-20H2,1H3,(H2,28,29,30,31,35)
InChIKeyTUAINZNIKASPEZ-UHFFFAOYSA-N
XLogP4.79
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.73
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-[(4-methylphenyl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045947
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781575
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 100781569
1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045564
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791536
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100781546
1-[(4-fluorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783338

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 133197315) is 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is CC1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is TUAINZNIKASPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7S/c1-21-8-7-17-34(20-21)25-18-24(33-15-3-2-4-16-33)29-26(30-25)31-27(35)28-19-22-9-11-23(12-10-22)32-13-5-6-14-32/h9-12,18,21H,2-8,13-17,19-20H2,1H3,(H2,28,29,30,31,35).
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 493.73 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 133197315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).