1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

C28H32N8O6 — CID 10438113

About 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 10438113) has the molecular formula C28H32N8O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
• PubChem CID: 10438113
• Molecular Formula: C28H32N8O6
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.24
• IUPAC Name: 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
• SMILES: CC(O)CNc1nc(NCc2ccc3c(c2)OCO3)c2nc(NCC(C)O)nc(NCc3ccc4c(c3)OCO4)c2n1
• InChI: InChI=1S/C28H32N8O6/c1-15(37)9-31-27-33-23-24(25(35-27)29-11-17-3-5-19-21(7-17)41-13-39-19)34-28(32-10-16(2)38)36-26(23)30-12-18-4-6-20-22(8-18)42-14-40-20/h3-8,15-16,37-38H,9-14H2,1-2H3,(H2,29,31,33,35)(H2,30,32,34,36)
• InChIKey: FZDLWKRPNJZIIA-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 177.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?

The IUPAC name of 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 10438113) is 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

What is the SMILES notation for 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?

The canonical SMILES for 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is CC(O)CNc1nc(NCc2ccc3c(c2)OCO3)c2nc(NCC(C)O)nc(NCc3ccc4c(c3)OCO4)c2n1.

What is the InChIKey of 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?

The InChIKey is FZDLWKRPNJZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O6/c1-15(37)9-31-27-33-23-24(25(35-27)29-11-17-3-5-19-21(7-17)41-13-39-19)34-28(32-10-16(2)38)36-26(23)30-12-18-4-6-20-22(8-18)42-14-40-20/h3-8,15-16,37-38H,9-14H2,1-2H3,(H2,29,31,33,35)(H2,30,32,34,36).

What are the key properties of 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?

1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 576.61 g/mol, XLogP of 2.69, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4,8-bis(1,3-benzodioxol-5-ylmethylamino)-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 10438113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).