1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C32H41N7O3 — CID 91470001

About 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 91470001) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 91470001
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)NCCCC(C)(C)C)cc2)nc2c1CCN(C(=O)c1cccnc1)C2
• InChI: InChI=1S/C32H41N7O3/c1-22-21-42-18-17-39(22)29-26-12-16-38(30(40)24-7-5-14-33-19-24)20-27(26)36-28(37-29)23-8-10-25(11-9-23)35-31(41)34-15-6-13-32(2,3)4/h5,7-11,14,19,22H,6,12-13,15-18,20-21H2,1-4H3,(H2,34,35,41)
• InChIKey: KBIJTRPGUSOHTP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 91470001) is 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-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-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NCCCC(C)(C)C)cc2)nc2c1CCN(C(=O)c1cccnc1)C2.

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

The InChIKey is KBIJTRPGUSOHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-22-21-42-18-17-39(22)29-26-12-16-38(30(40)24-7-5-14-33-19-24)20-27(26)36-28(37-29)23-8-10-25(11-9-23)35-31(41)34-15-6-13-32(2,3)4/h5,7-11,14,19,22H,6,12-13,15-18,20-21H2,1-4H3,(H2,34,35,41).

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

1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 571.73 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 91470001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).