2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol

C27H40N6OS2 — CID 123369062

About 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol

2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol (PubChem CID 123369062) has the molecular formula C27H40N6OS2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol
• PubChem CID: 123369062
• Molecular Formula: C27H40N6OS2
• Molecular Weight: 528.79 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol
• SMILES: Cc1nc(NC(C)CSC(C)(C)C)nc(NC2CCC(C(C)(C)O)C2)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C27H40N6OS2/c1-15(14-35-26(4,5)6)29-25-30-16(2)21(24-32-22-17(3)28-12-11-20(22)36-24)23(33-25)31-19-10-9-18(13-19)27(7,8)34/h11-12,15,18-19,34H,9-10,13-14H2,1-8H3,(H2,29,30,31,33)
• InChIKey: HKESBTQGPHEZSB-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 95.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol?

The IUPAC name of 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol (CID 123369062) is 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol.

What is the SMILES notation for 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol?

The canonical SMILES for 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol is Cc1nc(NC(C)CSC(C)(C)C)nc(NC2CCC(C(C)(C)O)C2)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol?

The InChIKey is HKESBTQGPHEZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6OS2/c1-15(14-35-26(4,5)6)29-25-30-16(2)21(24-32-22-17(3)28-12-11-20(22)36-24)23(33-25)31-19-10-9-18(13-19)27(7,8)34/h11-12,15,18-19,34H,9-10,13-14H2,1-8H3,(H2,29,30,31,33).

What are the key properties of 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol?

2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol has a molecular weight of 528.79 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol is sourced from PubChem (CID 123369062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).