tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C32H40N6O4 — CID 170681410

About tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170681410) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 170681410
• Molecular Formula: C32H40N6O4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.31
• IUPAC Name: tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CC5CC(C)(O)C5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C32H40N6O4/c1-20-26(18-33-28-27(20)38(12-13-41-28)30(39)42-31(2,3)4)37-11-10-23-17-34-29(36-25(23)19-37)35-24-8-6-21(7-9-24)14-22-15-32(5,40)16-22/h6-9,17-18,22,40H,10-16,19H2,1-5H3,(H,34,35,36)
• InChIKey: NIICZHFBAMINAX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170681410) is tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4ccc(CC5CC(C)(O)C5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is NIICZHFBAMINAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-20-26(18-33-28-27(20)38(12-13-41-28)30(39)42-31(2,3)4)37-11-10-23-17-34-29(36-25(23)19-37)35-24-8-6-21(7-9-24)14-22-15-32(5,40)16-22/h6-9,17-18,22,40H,10-16,19H2,1-5H3,(H,34,35,36).

What are the key properties of tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170681410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).