1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea

C31H38N6S — CID 100786356

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786356) has the molecular formula C31H38N6S and a molecular weight of 526.75 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
• PubChem CID: 100786356
• Molecular Formula: C31H38N6S
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.29
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
• SMILES: C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1
• InChI: InChI=1S/C31H38N6S/c1-23-10-9-17-36(19-23)27-18-28(37-20-24-11-5-6-12-25(24)21-37)34-29(33-27)35-30(38)32-22-31(15-7-8-16-31)26-13-3-2-4-14-26/h2-6,11-14,18,23H,7-10,15-17,19-22H2,1H3,(H2,32,33,34,35,38)/t23-/m0/s1
• InChIKey: SOMGZAOFHVLTKI-QHCPKHFHSA-N
• XLogP: 6.03
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786356) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?

The InChIKey is SOMGZAOFHVLTKI-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N6S/c1-23-10-9-17-36(19-23)27-18-28(37-20-24-11-5-6-12-25(24)21-37)34-29(33-27)35-30(38)32-22-31(15-7-8-16-31)26-13-3-2-4-14-26/h2-6,11-14,18,23H,7-10,15-17,19-22H2,1H3,(H2,32,33,34,35,38)/t23-/m0/s1.

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?

1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 526.75 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).