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

C34H43N7O3 — CID 91328087

About 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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-[2-(2,2-dimethylpropyl)cyclobutyl]-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 91328087) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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-[2-(2,2-dimethylpropyl)cyclobutyl]-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: 91328087
• Molecular Formula: C34H43N7O3
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.34
• IUPAC Name: 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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)NC3CCC3CC(C)(C)C)cc2)nc2c1CCN(C(=O)c1cccnc1)C2
• InChI: InChI=1S/C34H43N7O3/c1-22-21-44-17-16-41(22)31-27-13-15-40(32(42)25-6-5-14-35-19-25)20-29(27)37-30(39-31)23-7-10-26(11-8-23)36-33(43)38-28-12-9-24(28)18-34(2,3)4/h5-8,10-11,14,19,22,24,28H,9,12-13,15-18,20-21H2,1-4H3,(H2,36,38,43)
• InChIKey: MRFWRBPSIWOOGV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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-[2-(2,2-dimethylpropyl)cyclobutyl]-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 91328087) is 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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-[2-(2,2-dimethylpropyl)cyclobutyl]-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-[2-(2,2-dimethylpropyl)cyclobutyl]-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)NC3CCC3CC(C)(C)C)cc2)nc2c1CCN(C(=O)c1cccnc1)C2.

What is the InChIKey of 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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 MRFWRBPSIWOOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-22-21-44-17-16-41(22)31-27-13-15-40(32(42)25-6-5-14-35-19-25)20-29(27)37-30(39-31)23-7-10-26(11-8-23)36-33(43)38-28-12-9-24(28)18-34(2,3)4/h5-8,10-11,14,19,22,24,28H,9,12-13,15-18,20-21H2,1-4H3,(H2,36,38,43).

What are the key properties of 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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-[2-(2,2-dimethylpropyl)cyclobutyl]-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 597.76 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,2-dimethylpropyl)cyclobutyl]-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 91328087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).