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

C26H22F2N8O2 — CID 56646458

IUPACmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(F)cc1)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C26H22F2N8O2/c1-38-26(37)35(13-15-8-10-17(27)11-9-15)21-22(29)32-24(33-23(21)30)20-18-6-4-12-31-25(18)36(34-20)14-16-5-2-3-7-19(16)28/h2-12H,13-14H2,1H3,(H4,29,30,32,33)
InChIKeyFIQNRAPCFZRXNS-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.15
Rot. Bonds6

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

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 56646458) has the molecular formula C26H22F2N8O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID56646458
Molecular FormulaC26H22F2N8O2
Molecular Weight516.51 g/mol
Exact Mass516.18
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(F)cc1)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C26H22F2N8O2/c1-38-26(37)35(13-15-8-10-17(27)11-9-15)21-22(29)32-24(33-23(21)30)20-18-6-4-12-31-25(18)36(34-20)14-16-5-2-3-7-19(16)28/h2-12H,13-14H2,1H3,(H4,29,30,32,33)
InChIKeyFIQNRAPCFZRXNS-UHFFFAOYSA-N
XLogP4.15
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate (CID 56646458) is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate is COC(=O)N(Cc1ccc(F)cc1)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is FIQNRAPCFZRXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O2/c1-38-26(37)35(13-15-8-10-17(27)11-9-15)21-22(29)32-24(33-23(21)30)20-18-6-4-12-31-25(18)36(34-20)14-16-5-2-3-7-19(16)28/h2-12H,13-14H2,1H3,(H4,29,30,32,33).
What are the key properties of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate?
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 516.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 56646458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).