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

C28H23F2N9O6 — CID 69257890

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

methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate (PubChem CID 69257890) has the molecular formula C28H23F2N9O6 and a molecular weight of 619.55 g/mol. Its IUPAC name is methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate
• PubChem CID: 69257890
• Molecular Formula: C28H23F2N9O6
• Molecular Weight: 619.55 g/mol
• Exact Mass: 619.17
• IUPAC Name: methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate
• SMILES: COC(=O)c1cccc([N+](=O)[O-])c1CN(C(=O)OC)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
• InChI: InChI=1S/C28H23F2N9O6/c1-44-26(40)16-7-5-9-20(39(42)43)17(16)13-37(28(41)45-2)23-24(31)34-27(35-25(23)32)38-21-11-15(29)12-33-22(21)19(36-38)10-14-6-3-4-8-18(14)30/h3-9,11-12H,10,13H2,1-2H3,(H4,31,32,34,35)
• InChIKey: KXQVFCAIEHIRMA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 207.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate (CID 69257890) is methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate.

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

The canonical SMILES for methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1CN(C(=O)OC)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.

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

The InChIKey is KXQVFCAIEHIRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N9O6/c1-44-26(40)16-7-5-9-20(39(42)43)17(16)13-37(28(41)45-2)23-24(31)34-27(35-25(23)32)38-21-11-15(29)12-33-22(21)19(36-38)10-14-6-3-4-8-18(14)30/h3-9,11-12H,10,13H2,1-2H3,(H4,31,32,34,35).

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

methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate has a molecular weight of 619.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-nitrobenzoate is sourced from PubChem (CID 69257890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).