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

C26H23FN8O2 — CID 155382390

IUPACN-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1c(N)nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2OCc2ccccc2F)nc1N
InChIInChI=1S/C26H23FN8O2/c1-14-18-12-19(24-31-22(28)21(23(29)32-24)30-15(2)36)26(37-13-16-8-6-7-11-20(16)27)33-25(18)35(34-14)17-9-4-3-5-10-17/h3-12H,13H2,1-2H3,(H,30,36)(H4,28,29,31,32)
InChIKeyAVUAMUVLLGWTSC-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.03
Rot. Bonds6

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

N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide (PubChem CID 155382390) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide
PubChem CID155382390
Molecular FormulaC26H23FN8O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC NameN-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1c(N)nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2OCc2ccccc2F)nc1N
InChIInChI=1S/C26H23FN8O2/c1-14-18-12-19(24-31-22(28)21(23(29)32-24)30-15(2)36)26(37-13-16-8-6-7-11-20(16)27)33-25(18)35(34-14)17-9-4-3-5-10-17/h3-12H,13H2,1-2H3,(H,30,36)(H4,28,29,31,32)
InChIKeyAVUAMUVLLGWTSC-UHFFFAOYSA-N
XLogP4.03
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide?
The IUPAC name of N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide (CID 155382390) is N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide is CC(=O)Nc1c(N)nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2OCc2ccccc2F)nc1N.
What is the InChIKey of N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide?
The InChIKey is AVUAMUVLLGWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O2/c1-14-18-12-19(24-31-22(28)21(23(29)32-24)30-15(2)36)26(37-13-16-8-6-7-11-20(16)27)33-25(18)35(34-14)17-9-4-3-5-10-17/h3-12H,13H2,1-2H3,(H,30,36)(H4,28,29,31,32).
What are the key properties of N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide?
N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide has a molecular weight of 498.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-diamino-2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 155382390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).