[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone

C30H34N6O3 — CID 59836051

IUPAC[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CCN5CCOCC5)CC4)c3)cc12
InChIInChI=1S/C30H34N6O3/c1-38-27-8-3-2-7-25(27)28-26-20-24(21-31-29(26)33-32-28)22-5-4-6-23(19-22)30(37)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19-21H,9-18H2,1H3,(H,31,32,33)
InChIKeyYFNAIIOYTYTRAC-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.39
Rot. Bonds7

About [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone

[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (PubChem CID 59836051) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
PubChem CID59836051
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CCN5CCOCC5)CC4)c3)cc12
InChIInChI=1S/C30H34N6O3/c1-38-27-8-3-2-7-25(27)28-26-20-24(21-31-29(26)33-32-28)22-5-4-6-23(19-22)30(37)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19-21H,9-18H2,1H3,(H,31,32,33)
InChIKeyYFNAIIOYTYTRAC-UHFFFAOYSA-N
XLogP3.39
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 44406043
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-morpholinobenzamide
CID 44577779
US10774086, Example 24
CID 139465947
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203323
1-[(3R)-3-[4-amino-3-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203350
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556193
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556351
1-[4-[5-[4-Amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627836
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 66687479
N-benzyl-6-(2-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16033391
(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxyphenyl)(piperazin-1-yl)methanone
CID 44406094

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (CID 59836051) is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CCN5CCOCC5)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The InChIKey is YFNAIIOYTYTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-38-27-8-3-2-7-25(27)28-26-20-24(21-31-29(26)33-32-28)22-5-4-6-23(19-22)30(37)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19-21H,9-18H2,1H3,(H,31,32,33).
What are the key properties of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone has a molecular weight of 526.64 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59836051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).