1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

C37H43FN8S — CID 100787213

IUPAC1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3nc(N4CCN(c5ccccc5)CC4)cc(N4CCN(c5ccccc5)CC4)n3)CCCC2)cc1
InChIInChI=1S/C37H43FN8S/c38-30-15-13-29(14-16-30)37(17-7-8-18-37)28-39-36(47)42-35-40-33(45-23-19-43(20-24-45)31-9-3-1-4-10-31)27-34(41-35)46-25-21-44(22-26-46)32-11-5-2-6-12-32/h1-6,9-16,27H,7-8,17-26,28H2,(H2,39,40,41,42,47)
InChIKeyMTVGXZIXNBTEQO-UHFFFAOYSA-N
MW650.87 g/mol
LogP6.07
Rot. Bonds8

About 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100787213) has the molecular formula C37H43FN8S and a molecular weight of 650.87 g/mol. Its IUPAC name is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
PubChem CID100787213
Molecular FormulaC37H43FN8S
Molecular Weight650.87 g/mol
Exact Mass650.33
IUPAC Name1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3nc(N4CCN(c5ccccc5)CC4)cc(N4CCN(c5ccccc5)CC4)n3)CCCC2)cc1
InChIInChI=1S/C37H43FN8S/c38-30-15-13-29(14-16-30)37(17-7-8-18-37)28-39-36(47)42-35-40-33(45-23-19-43(20-24-45)31-9-3-1-4-10-31)27-34(41-35)46-25-21-44(22-26-46)32-11-5-2-6-12-32/h1-6,9-16,27H,7-8,17-26,28H2,(H2,39,40,41,42,47)
InChIKeyMTVGXZIXNBTEQO-UHFFFAOYSA-N
XLogP6.07
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788924
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787219
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100787128
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133179365
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100786620
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790073
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790102

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (CID 100787213) is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is Fc1ccc(C2(CNC(=S)Nc3nc(N4CCN(c5ccccc5)CC4)cc(N4CCN(c5ccccc5)CC4)n3)CCCC2)cc1.
What is the InChIKey of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The InChIKey is MTVGXZIXNBTEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8S/c38-30-15-13-29(14-16-30)37(17-7-8-18-37)28-39-36(47)42-35-40-33(45-23-19-43(20-24-45)31-9-3-1-4-10-31)27-34(41-35)46-25-21-44(22-26-46)32-11-5-2-6-12-32/h1-6,9-16,27H,7-8,17-26,28H2,(H2,39,40,41,42,47).
What are the key properties of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 650.87 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100787213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).