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

C22H25ClN6O2S — CID 143946773

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

[3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol (PubChem CID 143946773) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is [3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol.

Molecular Properties

• Compound Name: [3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol
• PubChem CID: 143946773
• Molecular Formula: C22H25ClN6O2S
• Molecular Weight: 473.00 g/mol
• Exact Mass: 472.14
• IUPAC Name: [3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol
• SMILES: CO.Cc1nc(-c2nccs2)ccc1C#Cc1c(Cl)nc(N)nc1NC1CCC(CO)C1
• InChI: InChI=1S/C21H21ClN6OS.CH4O/c1-12-14(4-7-17(25-12)20-24-8-9-30-20)3-6-16-18(22)27-21(23)28-19(16)26-15-5-2-13(10-15)11-29;1-2/h4,7-9,13,15,29H,2,5,10-11H2,1H3,(H3,23,26,27,28);2H,1H3
• InChIKey: BVYSJNOVPIZBSA-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 130.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.00
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol (CID 143946773) is [3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol.

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

The canonical SMILES for [3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol is CO.Cc1nc(-c2nccs2)ccc1C#Cc1c(Cl)nc(N)nc1NC1CCC(CO)C1.

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

The InChIKey is BVYSJNOVPIZBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS.CH4O/c1-12-14(4-7-17(25-12)20-24-8-9-30-20)3-6-16-18(22)27-21(23)28-19(16)26-15-5-2-13(10-15)11-29;1-2/h4,7-9,13,15,29H,2,5,10-11H2,1H3,(H3,23,26,27,28);2H,1H3.

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

[3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol has a molecular weight of 473.00 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol;methanol is sourced from PubChem (CID 143946773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).