[3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

C30H43N5O4 — CID 91534673

About [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

[3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 91534673) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-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-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
• PubChem CID: 91534673
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
• SMILES: Cc1nc(NCC(C)(C)C)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1cc2cc(C(C)(C)C)ncc2o1
• InChI: InChI=1S/C30H43N5O4/c1-17-23(20-12-19-13-22(28(5,6)7)31-14-21(19)37-20)25(34-26(33-17)32-16-27(2,3)4)35-30-11-10-18(15-36)24(30)38-29(8,9)39-30/h12-14,18,24,36H,10-11,15-16H2,1-9H3,(H2,32,33,34,35)
• InChIKey: AKPBSDOCJKDLOR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 114.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-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-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (CID 91534673) is [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-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-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-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-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is Cc1nc(NCC(C)(C)C)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1cc2cc(C(C)(C)C)ncc2o1.

What is the InChIKey of [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

The InChIKey is AKPBSDOCJKDLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-17-23(20-12-19-13-22(28(5,6)7)31-14-21(19)37-20)25(34-26(33-17)32-16-27(2,3)4)35-30-11-10-18(15-36)24(30)38-29(8,9)39-30/h12-14,18,24,36H,10-11,15-16H2,1-9H3,(H2,32,33,34,35).

What are the key properties of [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

[3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 537.71 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 91534673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).