N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide

C26H21FN8O2 — CID 137085410

IUPACN-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@@H](c1ccc(C(=O)NCc3ccc(F)cc3)cc1)CC(=O)N2
InChIInChI=1S/C26H21FN8O2/c1-14-21-19(16-4-6-17(7-5-16)26(37)28-11-15-2-8-18(27)9-3-15)10-20(36)33-24(21)35(34-14)25-22-23(30-12-29-22)31-13-32-25/h2-9,12-13,19H,10-11H2,1H3,(H,28,37)(H,33,36)(H,29,30,31,32)/t19-/m1/s1
InChIKeyMZQQVIDTKDAMNJ-LJQANCHMSA-N
MW496.51 g/mol
LogP3.39
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide

N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide (PubChem CID 137085410) has the molecular formula C26H21FN8O2 and a molecular weight of 496.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide
PubChem CID137085410
Molecular FormulaC26H21FN8O2
Molecular Weight496.51 g/mol
Exact Mass496.18
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@@H](c1ccc(C(=O)NCc3ccc(F)cc3)cc1)CC(=O)N2
InChIInChI=1S/C26H21FN8O2/c1-14-21-19(16-4-6-17(7-5-16)26(37)28-11-15-2-8-18(27)9-3-15)10-20(36)33-24(21)35(34-14)25-22-23(30-12-29-22)31-13-32-25/h2-9,12-13,19H,10-11H2,1H3,(H,28,37)(H,33,36)(H,29,30,31,32)/t19-/m1/s1
InChIKeyMZQQVIDTKDAMNJ-LJQANCHMSA-N
XLogP3.39
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate
CID 136899750
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634955
(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135902718
(4R)-3-methyl-1-(7H-purin-6-yl)-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898299
3-methyl-1-(7H-purin-6-yl)-4-[4-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634398
(4R)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898244
(4S)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898245
4-(2,3-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634900
4-[1-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135652759
4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634941
4-(2-chloro-4-fluorophenyl)-3-methyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634913
(4R)-3-methyl-4-phenyl-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898363

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide (CID 137085410) is N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide is Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@@H](c1ccc(C(=O)NCc3ccc(F)cc3)cc1)CC(=O)N2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide?
The InChIKey is MZQQVIDTKDAMNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H21FN8O2/c1-14-21-19(16-4-6-17(7-5-16)26(37)28-11-15-2-8-18(27)9-3-15)10-20(36)33-24(21)35(34-14)25-22-23(30-12-29-22)31-13-32-25/h2-9,12-13,19H,10-11H2,1H3,(H,28,37)(H,33,36)(H,29,30,31,32)/t19-/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide has a molecular weight of 496.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 137085410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).