1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

C23H33N7S — CID 100782373

IUPAC1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3cccnc3)n2)C1
InChIInChI=1S/C23H33N7S/c1-18-8-7-13-30(17-18)21-14-20(29-11-4-2-3-5-12-29)26-22(27-21)28-23(31)25-16-19-9-6-10-24-15-19/h6,9-10,14-15,18H,2-5,7-8,11-13,16-17H2,1H3,(H2,25,26,27,28,31)/t18-/m0/s1
InChIKeyIPGYXFYXBDLIPO-SFHVURJKSA-N
MW439.63 g/mol
LogP3.97
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 100782373) has the molecular formula C23H33N7S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID100782373
Molecular FormulaC23H33N7S
Molecular Weight439.63 g/mol
Exact Mass439.25
IUPAC Name1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3cccnc3)n2)C1
InChIInChI=1S/C23H33N7S/c1-18-8-7-13-30(17-18)21-14-20(29-11-4-2-3-5-12-29)26-22(27-21)28-23(31)25-16-19-9-6-10-24-15-19/h6,9-10,14-15,18H,2-5,7-8,11-13,16-17H2,1H3,(H2,25,26,27,28,31)/t18-/m0/s1
InChIKeyIPGYXFYXBDLIPO-SFHVURJKSA-N
XLogP3.97
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.97
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-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197210
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782343
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782229
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782362
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-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315
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-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (CID 100782373) is 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3cccnc3)n2)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is IPGYXFYXBDLIPO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N7S/c1-18-8-7-13-30(17-18)21-14-20(29-11-4-2-3-5-12-29)26-22(27-21)28-23(31)25-16-19-9-6-10-24-15-19/h6,9-10,14-15,18H,2-5,7-8,11-13,16-17H2,1H3,(H2,25,26,27,28,31)/t18-/m0/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 439.63 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 100782373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).