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

C35H38FN7S — CID 100787219

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100787219) has the molecular formula C35H38FN7S and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
• PubChem CID: 100787219
• Molecular Formula: C35H38FN7S
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.29
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
• SMILES: Fc1ccc(C2(CNC(=S)Nc3nc(N4CCN(c5ccccc5)CC4)cc(N4Cc5ccccc5C4)n3)CCCC2)cc1
• InChI: InChI=1S/C35H38FN7S/c36-29-14-12-28(13-15-29)35(16-6-7-17-35)25-37-34(44)40-33-38-31(42-20-18-41(19-21-42)30-10-2-1-3-11-30)22-32(39-33)43-23-26-8-4-5-9-27(26)24-43/h1-5,8-15,22H,6-7,16-21,23-25H2,(H2,37,38,39,40,44)
• InChIKey: HCFZAXVPIMEMHL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (CID 100787219) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is Fc1ccc(C2(CNC(=S)Nc3nc(N4CCN(c5ccccc5)CC4)cc(N4Cc5ccccc5C4)n3)CCCC2)cc1.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The InChIKey is HCFZAXVPIMEMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7S/c36-29-14-12-28(13-15-29)35(16-6-7-17-35)25-37-34(44)40-33-38-31(42-20-18-41(19-21-42)30-10-2-1-3-11-30)22-32(39-33)43-23-26-8-4-5-9-27(26)24-43/h1-5,8-15,22H,6-7,16-21,23-25H2,(H2,37,38,39,40,44).

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 607.80 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100787219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).