[3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

C27H32N6O4S — CID 91374588

About [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

[3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 91374588) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
• PubChem CID: 91374588
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
• SMILES: CCc1cc2cc(-c3c(C)nc(NCc4nccs4)nc3NC34CCC(CO)C3OC(C)(C)O4)oc2cn1
• InChI: InChI=1S/C27H32N6O4S/c1-5-18-10-17-11-19(35-20(17)12-29-18)22-15(2)31-25(30-13-21-28-8-9-38-21)32-24(22)33-27-7-6-16(14-34)23(27)36-26(3,4)37-27/h8-12,16,23,34H,5-7,13-14H2,1-4H3,(H2,30,31,32,33)
• InChIKey: XCOJJGWRJLMUTO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 127.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (CID 91374588) is [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is CCc1cc2cc(-c3c(C)nc(NCc4nccs4)nc3NC34CCC(CO)C3OC(C)(C)O4)oc2cn1.

What is the InChIKey of [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

The InChIKey is XCOJJGWRJLMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-5-18-10-17-11-19(35-20(17)12-29-18)22-15(2)31-25(30-13-21-28-8-9-38-21)32-24(22)33-27-7-6-16(14-34)23(27)36-26(3,4)37-27/h8-12,16,23,34H,5-7,13-14H2,1-4H3,(H2,30,31,32,33).

What are the key properties of [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

[3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 536.66 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 91374588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).