1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol

C26H29N7O4S2 — CID 123274111

About 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol

1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 123274111) has the molecular formula C26H29N7O4S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 123274111
• Molecular Formula: C26H29N7O4S2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.17
• IUPAC Name: 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NC2CC2)nc(NC2(O)CCC(CS(=O)(=O)c3ccncc3)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C26H29N7O4S2/c1-14-20(24-31-21-15(2)28-12-8-19(21)38-24)23(32-25(29-14)30-17-3-4-17)33-26(35)9-5-16(22(26)34)13-39(36,37)18-6-10-27-11-7-18/h6-8,10-12,16-17,22,34-35H,3-5,9,13H2,1-2H3,(H2,29,30,32,33)
• InChIKey: AEGGXNLZQIQYMJ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 163.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol (CID 123274111) is 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol is Cc1nc(NC2CC2)nc(NC2(O)CCC(CS(=O)(=O)c3ccncc3)C2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol?

The InChIKey is AEGGXNLZQIQYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S2/c1-14-20(24-31-21-15(2)28-12-8-19(21)38-24)23(32-25(29-14)30-17-3-4-17)33-26(35)9-5-16(22(26)34)13-39(36,37)18-6-10-27-11-7-18/h6-8,10-12,16-17,22,34-35H,3-5,9,13H2,1-2H3,(H2,29,30,32,33).

What are the key properties of 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol?

1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 567.70 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(pyridin-4-ylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 123274111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).