1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C30H38N8O2 — CID 91246685

About 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 91246685) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 91246685
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CC(C)(C)CCCNC(=O)Nc1ccc(-c2nc3c(c(N4CC5CC4CO5)n2)CCN(c2ncccn2)C3)cc1
• InChI: InChI=1S/C30H38N8O2/c1-30(2,3)11-4-12-33-29(39)34-21-8-6-20(7-9-21)26-35-25-18-37(28-31-13-5-14-32-28)15-10-24(25)27(36-26)38-17-23-16-22(38)19-40-23/h5-9,13-14,22-23H,4,10-12,15-19H2,1-3H3,(H2,33,34,39)
• InChIKey: DHLUUGRTXRNIKT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 91246685) is 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC(C)(C)CCCNC(=O)Nc1ccc(-c2nc3c(c(N4CC5CC4CO5)n2)CCN(c2ncccn2)C3)cc1.

What is the InChIKey of 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is DHLUUGRTXRNIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-30(2,3)11-4-12-33-29(39)34-21-8-6-20(7-9-21)26-35-25-18-37(28-31-13-5-14-32-28)15-10-24(25)27(36-26)38-17-23-16-22(38)19-40-23/h5-9,13-14,22-23H,4,10-12,15-19H2,1-3H3,(H2,33,34,39).

What are the key properties of 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 542.69 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-dimethylpentyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 91246685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).