[4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid

C20H15F5N8O2 — CID 123854210

IUPAC[4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESNc1nc(-c2[nH]nc3ncc(F)c(Cc4ccccc4F)c23)nc(N)c1N(CC(F)(F)F)C(=O)O
InChIInChI=1S/C20H15F5N8O2/c21-10-4-2-1-3-8(10)5-9-11(22)6-28-17-12(9)13(31-32-17)18-29-15(26)14(16(27)30-18)33(19(34)35)7-20(23,24)25/h1-4,6H,5,7H2,(H,34,35)(H,28,31,32)(H4,26,27,29,30)
InChIKeyIPRPCMZXCMBZSZ-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.49
Rot. Bonds5

About [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid

[4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 123854210) has the molecular formula C20H15F5N8O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID123854210
Molecular FormulaC20H15F5N8O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name[4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESNc1nc(-c2[nH]nc3ncc(F)c(Cc4ccccc4F)c23)nc(N)c1N(CC(F)(F)F)C(=O)O
InChIInChI=1S/C20H15F5N8O2/c21-10-4-2-1-3-8(10)5-9-11(22)6-28-17-12(9)13(31-32-17)18-29-15(26)14(16(27)30-18)33(19(34)35)7-20(23,24)25/h1-4,6H,5,7H2,(H,34,35)(H,28,31,32)(H4,26,27,29,30)
InChIKeyIPRPCMZXCMBZSZ-UHFFFAOYSA-N
XLogP3.49
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid with MolForge

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Related Compounds

[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid
CID 90099663
methyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
CID 57330770
[4-amino-2-[3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-fluorophenyl)methyl]carbamic acid
CID 118247350
ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
CID 57330769
methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 69256014
3-amino-5-[4-[(2-fluorophenyl)methyl]phenyl]-1H-pyrazole-4-carboxamide
CID 126748750
2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane
CID 159308640
[5-[3-amino-4-[(2-fluorophenyl)methyl]-1H-pyrazol-5-yl]furan-2-yl]methanol
CID 67604286
N-(2-fluorophenyl)-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168730
[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride
CID 66682905
[4-amino-2-[3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamic acid
CID 118247345
3-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 117145232

Frequently Asked Questions

What is the IUPAC name of [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid (CID 123854210) is [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid is Nc1nc(-c2[nH]nc3ncc(F)c(Cc4ccccc4F)c23)nc(N)c1N(CC(F)(F)F)C(=O)O.
What is the InChIKey of [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is IPRPCMZXCMBZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N8O2/c21-10-4-2-1-3-8(10)5-9-11(22)6-28-17-12(9)13(31-32-17)18-29-15(26)14(16(27)30-18)33(19(34)35)7-20(23,24)25/h1-4,6H,5,7H2,(H,34,35)(H,28,31,32)(H4,26,27,29,30).
What are the key properties of [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid?
[4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 494.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 123854210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).