1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea

C23H31FN6S — CID 100783219

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C23H31FN6S/c1-16-11-17(2)15-30(14-16)21-12-20(29-9-3-4-10-29)26-22(27-21)28-23(31)25-13-18-5-7-19(24)8-6-18/h5-8,12,16-17H,3-4,9-11,13-15H2,1-2H3,(H2,25,26,27,28,31)/t16-,17-/m1/s1
InChIKeyPPBOBQMMTCZQAM-IAGOWNOFSA-N
MW442.61 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 100783219) has the molecular formula C23H31FN6S and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID100783219
Molecular FormulaC23H31FN6S
Molecular Weight442.61 g/mol
Exact Mass442.23
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C23H31FN6S/c1-16-11-17(2)15-30(14-16)21-12-20(29-9-3-4-10-29)26-22(27-21)28-23(31)25-13-18-5-7-19(24)8-6-18/h5-8,12,16-17H,3-4,9-11,13-15H2,1-2H3,(H2,25,26,27,28,31)/t16-,17-/m1/s1
InChIKeyPPBOBQMMTCZQAM-IAGOWNOFSA-N
XLogP4.18
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.18
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-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783434
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782830
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197099
1-[(4-fluorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783338
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197337
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100791439
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 133260721
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791563

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (CID 100783219) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is PPBOBQMMTCZQAM-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H31FN6S/c1-16-11-17(2)15-30(14-16)21-12-20(29-9-3-4-10-29)26-22(27-21)28-23(31)25-13-18-5-7-19(24)8-6-18/h5-8,12,16-17H,3-4,9-11,13-15H2,1-2H3,(H2,25,26,27,28,31)/t16-,17-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 442.61 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 100783219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).