2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one

C27H30N8O — CID 138663002

IUPAC2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC(Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ccccc1
InChIInChI=1S/C27H30N8O/c1-17(18-7-5-4-6-8-18)28-25-23(27(36)31-22-16-34(3)32-24(22)25)26-29-20-10-9-19(15-21(20)30-26)35-13-11-33(2)12-14-35/h4-10,15-17,28H,11-14H2,1-3H3,(H,29,30)(H,31,36)
InChIKeySDBGBEIIEJGQIZ-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.73
Rot. Bonds5

About 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one

2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 138663002) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID138663002
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC(Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ccccc1
InChIInChI=1S/C27H30N8O/c1-17(18-7-5-4-6-8-18)28-25-23(27(36)31-22-16-34(3)32-24(22)25)26-29-20-10-9-19(15-21(20)30-26)35-13-11-33(2)12-14-35/h4-10,15-17,28H,11-14H2,1-3H3,(H,29,30)(H,31,36)
InChIKeySDBGBEIIEJGQIZ-UHFFFAOYSA-N
XLogP3.73
TPSA97.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 154698484
2-methyl-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1R)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 154698490
2-methyl-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138662183
6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
CID 162036010
4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-1,5-naphthyridin-2-one
CID 135839371
2-methyl-6-(6-morpholin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
CID 158276987
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1R)-1-(1,3-thiazol-4-yl)ethyl]amino]-1H-quinolin-2-one
CID 137394588
7-hydroxy-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-thieno[3,2-b]pyridin-5-one
CID 137131972
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrazin-2-ylethylamino)-1H-quinolin-2-one
CID 137393959
6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 137297808
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
CID 176571063
3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394565

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one (CID 138663002) is 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one is CC(Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ccccc1.
What is the InChIKey of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is SDBGBEIIEJGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-17(18-7-5-4-6-8-18)28-25-23(27(36)31-22-16-34(3)32-24(22)25)26-29-20-10-9-19(15-21(20)30-26)35-13-11-33(2)12-14-35/h4-10,15-17,28H,11-14H2,1-3H3,(H,29,30)(H,31,36).
What are the key properties of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one?
2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 482.59 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 138663002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).