[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

C22H22ClN5OS — CID 88566272

About [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88566272) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
• PubChem CID: 88566272
• Molecular Formula: C22H22ClN5OS
• Molecular Weight: 439.97 g/mol
• Exact Mass: 439.12
• IUPAC Name: [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
• SMILES: Cc1nc(-c2ccccc2)c(C#Cc2c(Cl)nc(N)nc2N[C@H]2CC[C@@H](CO)C2)s1
• InChI: InChI=1S/C22H22ClN5OS/c1-13-25-19(15-5-3-2-4-6-15)18(30-13)10-9-17-20(23)27-22(24)28-21(17)26-16-8-7-14(11-16)12-29/h2-6,14,16,29H,7-8,11-12H2,1H3,(H3,24,26,27,28)/t14-,16+/m1/s1
• InChIKey: QOTRCUPOWGMOAS-ZBFHGGJFSA-N
• XLogP: 4.12
• TPSA: 96.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.97
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88566272) is [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

What is the SMILES notation for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The canonical SMILES for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(-c2ccccc2)c(C#Cc2c(Cl)nc(N)nc2N[C@H]2CC[C@@H](CO)C2)s1.

What is the InChIKey of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The InChIKey is QOTRCUPOWGMOAS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-13-25-19(15-5-3-2-4-6-15)18(30-13)10-9-17-20(23)27-22(24)28-21(17)26-16-8-7-14(11-16)12-29/h2-6,14,16,29H,7-8,11-12H2,1H3,(H3,24,26,27,28)/t14-,16+/m1/s1.

What are the key properties of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?

[(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 439.97 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88566272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).