1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

About 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100787206) has the molecular formula C30H43FN6S and a molecular weight of 538.78 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name	1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
PubChem CID	100787206
Molecular Formula	C30H43FN6S
Molecular Weight	538.78 g/mol
Exact Mass	538.33
IUPAC Name	1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILES	C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1
InChI	InChI=1S/C30H43FN6S/c1-22-17-23(2)20-37(19-22)27-18-26(36-15-7-3-4-8-16-36)33-28(34-27)35-29(38)32-21-30(13-5-6-14-30)24-9-11-25(31)12-10-24/h9-12,18,22-23H,3-8,13-17,19-21H2,1-2H3,(H2,32,33,34,35,38)/t22-,23-/m1/s1
InChIKey	FECPDYLHGDLWFA-DHIUTWEWSA-N
XLogP	6.28
TPSA	56.32 Å²
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	538.78
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (CID 100787206) is 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)C1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The InChIKey is FECPDYLHGDLWFA-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H43FN6S/c1-22-17-23(2)20-37(19-22)27-18-26(36-15-7-3-4-8-16-36)33-28(34-27)35-29(38)32-21-30(13-5-6-14-30)24-9-11-25(31)12-10-24/h9-12,18,22-23H,3-8,13-17,19-21H2,1-2H3,(H2,32,33,34,35,38)/t22-,23-/m1/s1.

What are the key properties of 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 538.78 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100787206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).