1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

C22H31N7S — CID 100782264

IUPAC1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2cccnc2)n1
InChIInChI=1S/C22H31N7S/c1-17-8-3-6-13-29(17)20-14-19(28-11-4-2-5-12-28)25-21(26-20)27-22(30)24-16-18-9-7-10-23-15-18/h7,9-10,14-15,17H,2-6,8,11-13,16H2,1H3,(H2,24,25,26,27,30)/t17-/m1/s1
InChIKeyZUUDMZOMZLDLBM-QGZVFWFLSA-N
MW425.61 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 100782264) has the molecular formula C22H31N7S and a molecular weight of 425.61 g/mol. Its IUPAC name is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID100782264
Molecular FormulaC22H31N7S
Molecular Weight425.61 g/mol
Exact Mass425.24
IUPAC Name1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2cccnc2)n1
InChIInChI=1S/C22H31N7S/c1-17-8-3-6-13-29(17)20-14-19(28-11-4-2-5-12-28)25-21(26-20)27-22(30)24-16-18-9-7-10-23-15-18/h7,9-10,14-15,17H,2-6,8,11-13,16H2,1H3,(H2,24,25,26,27,30)/t17-/m1/s1
InChIKeyZUUDMZOMZLDLBM-QGZVFWFLSA-N
XLogP3.73
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 ≤ 53.73
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-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782265
1-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197211
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782300
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782343
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782373
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197207
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782229
1-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100778592
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197210
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254630

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (CID 100782264) is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2cccnc2)n1.
What is the InChIKey of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZUUDMZOMZLDLBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N7S/c1-17-8-3-6-13-29(17)20-14-19(28-11-4-2-5-12-28)25-21(26-20)27-22(30)24-16-18-9-7-10-23-15-18/h7,9-10,14-15,17H,2-6,8,11-13,16H2,1H3,(H2,24,25,26,27,30)/t17-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 425.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 100782264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).