6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

C33H42N6O3 — CID 139409782

About 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139409782) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
• PubChem CID: 139409782
• Molecular Formula: C33H42N6O3
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.33
• IUPAC Name: 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
• SMILES: COc1cc(Nc2ncc(C3CC3)c(-c3cc(C)c4c(c3)N(C(C)C)C(=O)CO4)n2)ccc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C33H42N6O3/c1-20(2)39-28-16-23(15-21(3)32(28)42-19-30(39)40)31-26(22-7-8-22)18-34-33(36-31)35-24-9-10-27(29(17-24)41-6)38-13-11-25(12-14-38)37(4)5/h9-10,15-18,20,22,25H,7-8,11-14,19H2,1-6H3,(H,34,35,36)
• InChIKey: NIVIIOTZWMYDER-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139409782) is 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is COc1cc(Nc2ncc(C3CC3)c(-c3cc(C)c4c(c3)N(C(C)C)C(=O)CO4)n2)ccc1N1CCC(N(C)C)CC1.

What is the InChIKey of 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The InChIKey is NIVIIOTZWMYDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-20(2)39-28-16-23(15-21(3)32(28)42-19-30(39)40)31-26(22-7-8-22)18-34-33(36-31)35-24-9-10-27(29(17-24)41-6)38-13-11-25(12-14-38)37(4)5/h9-10,15-18,20,22,25H,7-8,11-14,19H2,1-6H3,(H,34,35,36).

What are the key properties of 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 570.74 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139409782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).