2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine

C18H16F2N8 — CID 134313590

IUPAC2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
SMILESCNc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N
InChIInChI=1S/C18H16F2N8/c1-23-14-15(21)25-17(26-16(14)22)13-11-6-10(19)7-24-18(11)28(27-13)8-9-4-2-3-5-12(9)20/h2-7,23H,8H2,1H3,(H4,21,22,25,26)
InChIKeyBEMDZBOAOQQQPM-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.42
Rot. Bonds4

About 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine

2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine (PubChem CID 134313590) has the molecular formula C18H16F2N8 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
PubChem CID134313590
Molecular FormulaC18H16F2N8
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
SMILESCNc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N
InChIInChI=1S/C18H16F2N8/c1-23-14-15(21)25-17(26-16(14)22)13-11-6-10(19)7-24-18(11)28(27-13)8-9-4-2-3-5-12(9)20/h2-7,23H,8H2,1H3,(H4,21,22,25,26)
InChIKeyBEMDZBOAOQQQPM-UHFFFAOYSA-N
XLogP2.42
TPSA120.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
methyl N-[4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634902
[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
5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
CID 168870637
[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid
CID 66684187
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine
CID 163932115
(2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169440984
3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130245216
methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 146527934
5-N-cyclobutyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
CID 66635083
(4R)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-hydroxy-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
CID 172547919
(4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione
CID 169020918

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine?
The IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine (CID 134313590) is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine?
The canonical SMILES for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine is CNc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.
What is the InChIKey of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine?
The InChIKey is BEMDZBOAOQQQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8/c1-23-14-15(21)25-17(26-16(14)22)13-11-6-10(19)7-24-18(11)28(27-13)8-9-4-2-3-5-12(9)20/h2-7,23H,8H2,1H3,(H4,21,22,25,26).
What are the key properties of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine?
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine has a molecular weight of 382.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-N-methylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 134313590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).