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

C47H63N9O4 — CID 177362165

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

tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177362165) has the molecular formula C47H63N9O4 and a molecular weight of 818.08 g/mol. Its IUPAC name is tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177362165
• Molecular Formula: C47H63N9O4
• Molecular Weight: 818.08 g/mol
• Exact Mass: 817.50
• IUPAC Name: tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: CCC(C)CC(CC)N1CCN(c2ccc(NC(=O)C(C)c3ccc(Nc4ncc5c(n4)CN(c4cnc6c(c4C)N(C(=O)OC(C)(C)C)CCO6)CC5)cc3)cc2)CC1
• InChI: InChI=1S/C47H63N9O4/c1-9-31(3)27-38(10-2)53-21-23-54(24-22-53)39-17-15-36(16-18-39)50-43(57)32(4)34-11-13-37(14-12-34)51-45-49-28-35-19-20-55(30-40(35)52-45)41-29-48-44-42(33(41)5)56(25-26-59-44)46(58)60-47(6,7)8/h11-18,28-29,31-32,38H,9-10,19-27,30H2,1-8H3,(H,50,57)(H,49,51,52)
• InChIKey: HXSAIKKYSTZDHQ-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.08
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177362165) is tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CCC(C)CC(CC)N1CCN(c2ccc(NC(=O)C(C)c3ccc(Nc4ncc5c(n4)CN(c4cnc6c(c4C)N(C(=O)OC(C)(C)C)CCO6)CC5)cc3)cc2)CC1.

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

The InChIKey is HXSAIKKYSTZDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N9O4/c1-9-31(3)27-38(10-2)53-21-23-54(24-22-53)39-17-15-36(16-18-39)50-43(57)32(4)34-11-13-37(14-12-34)51-45-49-28-35-19-20-55(30-40(35)52-45)41-29-48-44-42(33(41)5)56(25-26-59-44)46(58)60-47(6,7)8/h11-18,28-29,31-32,38H,9-10,19-27,30H2,1-8H3,(H,50,57)(H,49,51,52).

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

tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 818.08 g/mol, XLogP of 8.70, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-methyl-7-[2-[4-[1-[4-[4-(5-methylheptan-3-yl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177362165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).