[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol

C24H30ClN5O2S — CID 89101107

About [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol

[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol (PubChem CID 89101107) has the molecular formula C24H30ClN5O2S and a molecular weight of 488.06 g/mol. Its IUPAC name is [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
• PubChem CID: 89101107
• Molecular Formula: C24H30ClN5O2S
• Molecular Weight: 488.06 g/mol
• Exact Mass: 487.18
• IUPAC Name: [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
• SMILES: C[C@H]1C[C@H](Nc2nc(NCC3CCOCC3)nc(Cl)c2-c2nc3ccccc3s2)C[C@@H]1CO
• InChI: InChI=1S/C24H30ClN5O2S/c1-14-10-17(11-16(14)13-31)27-22-20(23-28-18-4-2-3-5-19(18)33-23)21(25)29-24(30-22)26-12-15-6-8-32-9-7-15/h2-5,14-17,31H,6-13H2,1H3,(H2,26,27,29,30)/t14-,16+,17-/m0/s1
• InChIKey: WIIQGVJDEHFDMG-UAGQMJEPSA-N
• XLogP: 5.06
• TPSA: 92.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.06
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?

The IUPAC name of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol (CID 89101107) is [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol.

What is the SMILES notation for [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?

The canonical SMILES for [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol is C[C@H]1C[C@H](Nc2nc(NCC3CCOCC3)nc(Cl)c2-c2nc3ccccc3s2)C[C@@H]1CO.

What is the InChIKey of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?

The InChIKey is WIIQGVJDEHFDMG-UAGQMJEPSA-N. The full InChI is InChI=1S/C24H30ClN5O2S/c1-14-10-17(11-16(14)13-31)27-22-20(23-28-18-4-2-3-5-19(18)33-23)21(25)29-24(30-22)26-12-15-6-8-32-9-7-15/h2-5,14-17,31H,6-13H2,1H3,(H2,26,27,29,30)/t14-,16+,17-/m0/s1.

What are the key properties of [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol?

[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol has a molecular weight of 488.06 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol is sourced from PubChem (CID 89101107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).