3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol

C28H34N6O6 — CID 11214988

IUPAC3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESCOc1ccc(CNc2nc(OCCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCCO)nc23)cc1
InChIInChI=1S/C28H34N6O6/c1-37-21-9-5-19(6-10-21)17-29-25-23-24(32-27(33-25)39-15-3-13-35)26(34-28(31-23)40-16-4-14-36)30-18-20-7-11-22(38-2)12-8-20/h5-12,35-36H,3-4,13-18H2,1-2H3,(H,29,32,33)(H,30,31,34)
InChIKeyOELZDWWNPZGWQS-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.18
Rot. Bonds16

About 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol

3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (PubChem CID 11214988) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
PubChem CID11214988
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESCOc1ccc(CNc2nc(OCCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCCO)nc23)cc1
InChIInChI=1S/C28H34N6O6/c1-37-21-9-5-19(6-10-21)17-29-25-23-24(32-27(33-25)39-15-3-13-35)26(34-28(31-23)40-16-4-14-36)30-18-20-7-11-22(38-2)12-8-20/h5-12,35-36H,3-4,13-18H2,1-2H3,(H,29,32,33)(H,30,31,34)
InChIKeyOELZDWWNPZGWQS-UHFFFAOYSA-N
XLogP3.18
TPSA153.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The IUPAC name of 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol (CID 11214988) is 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The canonical SMILES for 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol is COc1ccc(CNc2nc(OCCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCCO)nc23)cc1.
What is the InChIKey of 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The InChIKey is OELZDWWNPZGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-37-21-9-5-19(6-10-21)17-29-25-23-24(32-27(33-25)39-15-3-13-35)26(34-28(31-23)40-16-4-14-36)30-18-20-7-11-22(38-2)12-8-20/h5-12,35-36H,3-4,13-18H2,1-2H3,(H,29,32,33)(H,30,31,34).
What are the key properties of 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol?
3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol has a molecular weight of 550.62 g/mol, XLogP of 3.18, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol is sourced from PubChem (CID 11214988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).