2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine

C23H15F2N9 — CID 126724022

IUPAC2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3cc#ccc3F)c3ncc(F)cc23)nc(N)c1/N=N/c1ccccc1
InChIInChI=1S/C23H15F2N9/c24-14-10-16-18(33-34(23(16)28-11-14)12-13-6-4-5-9-17(13)25)22-29-20(26)19(21(27)30-22)32-31-15-7-2-1-3-8-15/h1-3,6-11H,12H2,(H4,26,27,29,30)/b32-31+
InChIKeyOKUJLYDHZWPBQW-QNEJGDQOSA-N
MW455.43 g/mol
LogP4.39
Rot. Bonds5

About 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine

2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine (PubChem CID 126724022) has the molecular formula C23H15F2N9 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine
PubChem CID126724022
Molecular FormulaC23H15F2N9
Molecular Weight455.43 g/mol
Exact Mass455.14
IUPAC Name2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine
SMILESNc1nc(-c2nn(Cc3cc#ccc3F)c3ncc(F)cc23)nc(N)c1/N=N/c1ccccc1
InChIInChI=1S/C23H15F2N9/c24-14-10-16-18(33-34(23(16)28-11-14)12-13-6-4-5-9-17(13)25)22-29-20(26)19(21(27)30-22)32-31-15-7-2-1-3-8-15/h1-3,6-11H,12H2,(H4,26,27,29,30)/b32-31+
InChIKeyOKUJLYDHZWPBQW-QNEJGDQOSA-N
XLogP4.39
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 134313590
2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine
CID 137393052
[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
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(oxolan-3-yloxy)pyrimidine-4,6-diamine
CID 163932115
[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
5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
CID 168870637
methyl N-[4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634902
2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 71736526
3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
CID 129243224
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902726
(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?
The IUPAC name of 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine (CID 126724022) is 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine is Nc1nc(-c2nn(Cc3cc#ccc3F)c3ncc(F)cc23)nc(N)c1/N=N/c1ccccc1.
What is the InChIKey of 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?
The InChIKey is OKUJLYDHZWPBQW-QNEJGDQOSA-N. The full InChI is InChI=1S/C23H15F2N9/c24-14-10-16-18(33-34(23(16)28-11-14)12-13-6-4-5-9-17(13)25)22-29-20(26)19(21(27)30-22)32-31-15-7-2-1-3-8-15/h1-3,6-11H,12H2,(H4,26,27,29,30)/b32-31+.
What are the key properties of 2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?
2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine has a molecular weight of 455.43 g/mol, XLogP of 4.39, 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-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine is sourced from PubChem (CID 126724022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).