[4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

C33H41N5O6 — CID 91247868

About [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol

[4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 91247868) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
• PubChem CID: 91247868
• Molecular Formula: C33H41N5O6
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.31
• IUPAC Name: [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
• SMILES: CCc1cc2cc(-c3c(C)nc(NCc4cc(OC)cc(OC)c4)nc3NC3(C)CC(CO)C4OC(C)(C)OC43)oc2cn1
• InChI: InChI=1S/C33H41N5O6/c1-8-22-11-20-12-25(42-26(20)16-34-22)27-18(2)36-31(35-15-19-9-23(40-6)13-24(10-19)41-7)37-30(27)38-33(5)14-21(17-39)28-29(33)44-32(3,4)43-28/h9-13,16,21,28-29,39H,8,14-15,17H2,1-7H3,(H2,35,36,37,38)
• InChIKey: KMCZVLZGKGXEMD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 133.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol (CID 91247868) is [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is CCc1cc2cc(-c3c(C)nc(NCc4cc(OC)cc(OC)c4)nc3NC3(C)CC(CO)C4OC(C)(C)OC43)oc2cn1.

What is the InChIKey of [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

The InChIKey is KMCZVLZGKGXEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-8-22-11-20-12-25(42-26(20)16-34-22)27-18(2)36-31(35-15-19-9-23(40-6)13-24(10-19)41-7)37-30(27)38-33(5)14-21(17-39)28-29(33)44-32(3,4)43-28/h9-13,16,21,28-29,39H,8,14-15,17H2,1-7H3,(H2,35,36,37,38).

What are the key properties of [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol?

[4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 603.72 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 91247868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).