1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C27H39N7S — CID 100790755

IUPAC1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CCCC3)n2)C1
InChIInChI=1S/C27H39N7S/c1-20-16-21(2)19-34(18-20)25-17-24(29-26(30-25)31-27(35)28-22-8-6-7-9-22)33-14-12-32(13-15-33)23-10-4-3-5-11-23/h3-5,10-11,17,20-22H,6-9,12-16,18-19H2,1-2H3,(H2,28,29,30,31,35)/t20-,21+
InChIKeyZFMGJURWUNZCLW-OYRHEFFESA-N
MW493.73 g/mol
LogP4.51
Rot. Bonds5

About 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100790755) has the molecular formula C27H39N7S and a molecular weight of 493.73 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100790755
Molecular FormulaC27H39N7S
Molecular Weight493.73 g/mol
Exact Mass493.30
IUPAC Name1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CCCC3)n2)C1
InChIInChI=1S/C27H39N7S/c1-20-16-21(2)19-34(18-20)25-17-24(29-26(30-25)31-27(35)28-22-8-6-7-9-22)33-14-12-32(13-15-33)23-10-4-3-5-11-23/h3-5,10-11,17,20-22H,6-9,12-16,18-19H2,1-2H3,(H2,28,29,30,31,35)/t20-,21+
InChIKeyZFMGJURWUNZCLW-OYRHEFFESA-N
XLogP4.51
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.73
LogP ≤ 54.51
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-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-cyclohexyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790971
1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790896
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
CID 100790872
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-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791389
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782824
1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790839

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100790755) is 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is C[C@@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CCCC3)n2)C1.
What is the InChIKey of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is ZFMGJURWUNZCLW-OYRHEFFESA-N. The full InChI is InChI=1S/C27H39N7S/c1-20-16-21(2)19-34(18-20)25-17-24(29-26(30-25)31-27(35)28-22-8-6-7-9-22)33-14-12-32(13-15-33)23-10-4-3-5-11-23/h3-5,10-11,17,20-22H,6-9,12-16,18-19H2,1-2H3,(H2,28,29,30,31,35)/t20-,21+.
What are the key properties of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 493.73 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).