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

C22H31N7S — CID 100782229

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3cccnc3)n2)C1
InChIInChI=1S/C22H31N7S/c1-16-10-17(2)15-29(14-16)20-11-19(28-8-3-4-9-28)25-21(26-20)27-22(30)24-13-18-6-5-7-23-12-18/h5-7,11-12,16-17H,3-4,8-10,13-15H2,1-2H3,(H2,24,25,26,27,30)/t16-,17-/m1/s1
InChIKeyDDXWRIZLTBYDIF-IAGOWNOFSA-N
MW425.61 g/mol
LogP3.44
Rot. Bonds5

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

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 100782229) has the molecular formula C22H31N7S and a molecular weight of 425.61 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID100782229
Molecular FormulaC22H31N7S
Molecular Weight425.61 g/mol
Exact Mass425.24
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3cccnc3)n2)C1
InChIInChI=1S/C22H31N7S/c1-16-10-17(2)15-29(14-16)20-11-19(28-8-3-4-9-28)25-21(26-20)27-22(30)24-13-18-6-5-7-23-12-18/h5-7,11-12,16-17H,3-4,8-10,13-15H2,1-2H3,(H2,24,25,26,27,30)/t16-,17-/m1/s1
InChIKeyDDXWRIZLTBYDIF-IAGOWNOFSA-N
XLogP3.44
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 53.44
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-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197207
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782373
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782343
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197210
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782264
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782265
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197314
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783219
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

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-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (CID 100782229) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3cccnc3)n2)C1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is DDXWRIZLTBYDIF-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H31N7S/c1-16-10-17(2)15-29(14-16)20-11-19(28-8-3-4-9-28)25-21(26-20)27-22(30)24-13-18-6-5-7-23-12-18/h5-7,11-12,16-17H,3-4,8-10,13-15H2,1-2H3,(H2,24,25,26,27,30)/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-(pyridin-3-ylmethyl)thiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 425.61 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 100782229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).