1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol

C30H52N8O6 — CID 156839893

About 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol

1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol (PubChem CID 156839893) has the molecular formula C30H52N8O6 and a molecular weight of 620.80 g/mol. Its IUPAC name is 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol
• PubChem CID: 156839893
• Molecular Formula: C30H52N8O6
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.40
• IUPAC Name: 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol
• SMILES: COCCN(CCOC)c1nc(N2CCC(C)(O)CC2)c2nc(N(CCOC)CCOC)nc(N3CCC(C)(O)CC3)c2n1
• InChI: InChI=1S/C30H52N8O6/c1-29(39)7-11-35(12-8-29)25-23-24(32-27(33-25)37(15-19-41-3)16-20-42-4)26(36-13-9-30(2,40)10-14-36)34-28(31-23)38(17-21-43-5)18-22-44-6/h39-40H,7-22H2,1-6H3
• InChIKey: KMWAHPNTFQWCDZ-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol (CID 156839893) is 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol is COCCN(CCOC)c1nc(N2CCC(C)(O)CC2)c2nc(N(CCOC)CCOC)nc(N3CCC(C)(O)CC3)c2n1.

What is the InChIKey of 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol?

The InChIKey is KMWAHPNTFQWCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N8O6/c1-29(39)7-11-35(12-8-29)25-23-24(32-27(33-25)37(15-19-41-3)16-20-42-4)26(36-13-9-30(2,40)10-14-36)34-28(31-23)38(17-21-43-5)18-22-44-6/h39-40H,7-22H2,1-6H3.

What are the key properties of 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol?

1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol has a molecular weight of 620.80 g/mol, XLogP of 1.32, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis[bis(2-methoxyethyl)amino]-4-(4-hydroxy-4-methylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 156839893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).