tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C39H49N9O4 — CID 177362584

About tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 177362584) has the molecular formula C39H49N9O4 and a molecular weight of 707.88 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 177362584
• Molecular Formula: C39H49N9O4
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.39
• IUPAC Name: tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1cc(N2CC3(C2)CN(C2CCN(c4ccc(Nc5ncc6c(n5)CN(C(=O)OC(C)(C)C)CC6)cc4)CC2)C3)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C39H49N9O4/c1-26-19-31(9-10-33(26)48-18-14-34(49)43-36(48)50)47-24-39(25-47)22-46(23-39)30-12-16-44(17-13-30)29-7-5-28(6-8-29)41-35-40-20-27-11-15-45(21-32(27)42-35)37(51)52-38(2,3)4/h5-10,19-20,30H,11-18,21-25H2,1-4H3,(H,40,41,42)(H,43,49,50)
• InChIKey: JKRHMZXNENYHEY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 177362584) is tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1cc(N2CC3(C2)CN(C2CCN(c4ccc(Nc5ncc6c(n5)CN(C(=O)OC(C)(C)C)CC6)cc4)CC2)C3)ccc1N1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is JKRHMZXNENYHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O4/c1-26-19-31(9-10-33(26)48-18-14-34(49)43-36(48)50)47-24-39(25-47)22-46(23-39)30-12-16-44(17-13-30)29-7-5-28(6-8-29)41-35-40-20-27-11-15-45(21-32(27)42-35)37(51)52-38(2,3)4/h5-10,19-20,30H,11-18,21-25H2,1-4H3,(H,40,41,42)(H,43,49,50).

What are the key properties of tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 707.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 177362584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).