2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide

C33H41N7O3 — CID 145220376

About 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide

2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 145220376) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 145220376
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(C5C=NNC5)cc4)n2)CN(C(=O)C(C)C)CC3)c1
• InChI: InChI=1S/C33H41N7O3/c1-6-33(4,5)39-29(41)20-43-26-9-7-8-23(16-26)30-37-28-14-15-40(32(42)21(2)3)19-27(28)31(38-30)36-25-12-10-22(11-13-25)24-17-34-35-18-24/h7-13,16-17,21,24,35H,6,14-15,18-20H2,1-5H3,(H,39,41)(H,36,37,38)
• InChIKey: DSZWPCXUDZEDQY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 120.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide (CID 145220376) is 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(C5C=NNC5)cc4)n2)CN(C(=O)C(C)C)CC3)c1.

What is the InChIKey of 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is DSZWPCXUDZEDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-6-33(4,5)39-29(41)20-43-26-9-7-8-23(16-26)30-37-28-14-15-40(32(42)21(2)3)19-27(28)31(38-30)36-25-12-10-22(11-13-25)24-17-34-35-18-24/h7-13,16-17,21,24,35H,6,14-15,18-20H2,1-5H3,(H,39,41)(H,36,37,38).

What are the key properties of 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide?

2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 583.74 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(4,5-dihydro-1H-pyrazol-4-yl)anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 145220376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).