2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine

C21H19F2N7O2 — CID 163932115

IUPAC2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc(N)c1OC1CCOC1
InChIInChI=1S/C21H19F2N7O2/c22-12-7-14-16(20-27-18(24)17(19(25)28-20)32-13-5-6-31-10-13)29-30(21(14)26-8-12)9-11-3-1-2-4-15(11)23/h1-4,7-8,13H,5-6,9-10H2,(H4,24,25,27,28)
InChIKeyRJOHTINQZABUTK-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.55
Rot. Bonds5

About 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine (PubChem CID 163932115) has the molecular formula C21H19F2N7O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine
PubChem CID163932115
Molecular FormulaC21H19F2N7O2
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc(N)c1OC1CCOC1
InChIInChI=1S/C21H19F2N7O2/c22-12-7-14-16(20-27-18(24)17(19(25)28-20)32-13-5-6-31-10-13)29-30(21(14)26-8-12)9-11-3-1-2-4-15(11)23/h1-4,7-8,13H,5-6,9-10H2,(H4,24,25,27,28)
InChIKeyRJOHTINQZABUTK-UHFFFAOYSA-N
XLogP2.55
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine?
The IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine (CID 163932115) is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine?
The canonical SMILES for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine is Nc1nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc(N)c1OC1CCOC1.
What is the InChIKey of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine?
The InChIKey is RJOHTINQZABUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2/c22-12-7-14-16(20-27-18(24)17(19(25)28-20)32-13-5-6-31-10-13)29-30(21(14)26-8-12)9-11-3-1-2-4-15(11)23/h1-4,7-8,13H,5-6,9-10H2,(H4,24,25,27,28).
What are the key properties of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine?
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine has a molecular weight of 439.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine is sourced from PubChem (CID 163932115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).