methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate

C28H24F2N8O4 — CID 69256688

About methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate

methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate (PubChem CID 69256688) has the molecular formula C28H24F2N8O4 and a molecular weight of 574.55 g/mol. Its IUPAC name is methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate
• PubChem CID: 69256688
• Molecular Formula: C28H24F2N8O4
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.19
• IUPAC Name: methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN(C(=O)OC)c2c(N)nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nc2N)cc1
• InChI: InChI=1S/C28H24F2N8O4/c1-41-26(39)16-9-7-15(8-10-16)14-37(28(40)42-2)23-24(31)34-27(35-25(23)32)38-21-12-18(29)13-33-22(21)20(36-38)11-17-5-3-4-6-19(17)30/h3-10,12-13H,11,14H2,1-2H3,(H4,31,32,34,35)
• InChIKey: JRWBBQDHQWWBDN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 164.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate?

The IUPAC name of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate (CID 69256688) is methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)OC)c2c(N)nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nc2N)cc1.

What is the InChIKey of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate?

The InChIKey is JRWBBQDHQWWBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O4/c1-41-26(39)16-9-7-15(8-10-16)14-37(28(40)42-2)23-24(31)34-27(35-25(23)32)38-21-12-18(29)13-33-22(21)20(36-38)11-17-5-3-4-6-19(17)30/h3-10,12-13H,11,14H2,1-2H3,(H4,31,32,34,35).

What are the key properties of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate?

methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate has a molecular weight of 574.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 69256688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).