tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C28H37N7O5 — CID 142498071

About tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 142498071) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 142498071
• Molecular Formula: C28H37N7O5
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.29
• IUPAC Name: tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H37N7O5/c1-28(2,3)40-27(36)34-12-9-19-20(15-34)30-26(33-10-7-8-11-33)32-25(19)31-23-16-35(17-29-23)18-13-21(37-4)24(39-6)22(14-18)38-5/h13-14,16-17H,7-12,15H2,1-6H3,(H,30,31,32)
• InChIKey: XPJGILQNUPQWSS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 142498071) is tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.

What is the InChIKey of tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is XPJGILQNUPQWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5/c1-28(2,3)40-27(36)34-12-9-19-20(15-34)30-26(33-10-7-8-11-33)32-25(19)31-23-16-35(17-29-23)18-13-21(37-4)24(39-6)22(14-18)38-5/h13-14,16-17H,7-12,15H2,1-6H3,(H,30,31,32).

What are the key properties of tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 142498071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).