tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C33H33F2N7O3 — CID 118972204

About tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 118972204) has the molecular formula C33H33F2N7O3 and a molecular weight of 613.67 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 118972204
• Molecular Formula: C33H33F2N7O3
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.26
• IUPAC Name: tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncc5)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1
• InChI: InChI=1S/C33H33F2N7O3/c1-5-44-21-16-25(34)23(26(35)17-21)19-42-28-9-7-6-8-22(28)29(40-42)31-38-27-12-15-41(32(43)45-33(2,3)4)18-24(27)30(39-31)37-20-10-13-36-14-11-20/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3,(H,36,37,38,39)
• InChIKey: FUYMCMIBJUMZQH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 118972204) is tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncc5)n3)CN(C(=O)OC(C)(C)C)CC4)c3ccccc32)c(F)c1.

What is the InChIKey of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is FUYMCMIBJUMZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c1-5-44-21-16-25(34)23(26(35)17-21)19-42-28-9-7-6-8-22(28)29(40-42)31-38-27-12-15-41(32(43)45-33(2,3)4)18-24(27)30(39-31)37-20-10-13-36-14-11-20/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3,(H,36,37,38,39).

What are the key properties of tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 613.67 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118972204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).