6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one

C24H27N9O2 — CID 138662563

IUPAC6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@H](Nc1c(-c2nc3cc(NCCO)c(C)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIInChI=1S/C24H27N9O2/c1-4-14(22-26-6-5-7-27-22)28-21-19(24(35)31-18-12-33(3)32-20(18)21)23-29-16-10-13(2)15(25-8-9-34)11-17(16)30-23/h5-7,10-12,14,25,28,34H,4,8-9H2,1-3H3,(H,29,30)(H,31,35)/t14-/m0/s1
InChIKeyZLIPFGNBJWFWGB-AWEZNQCLSA-N
MW473.54 g/mol
LogP2.87
Rot. Bonds8

About 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one

6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 138662563) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID138662563
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@H](Nc1c(-c2nc3cc(NCCO)c(C)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIInChI=1S/C24H27N9O2/c1-4-14(22-26-6-5-7-27-22)28-21-19(24(35)31-18-12-33(3)32-20(18)21)23-29-16-10-13(2)15(25-8-9-34)11-17(16)30-23/h5-7,10-12,14,25,28,34H,4,8-9H2,1-3H3,(H,29,30)(H,31,35)/t14-/m0/s1
InChIKeyZLIPFGNBJWFWGB-AWEZNQCLSA-N
XLogP2.87
TPSA149.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (CID 138662563) is 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is CC[C@H](Nc1c(-c2nc3cc(NCCO)c(C)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1.
What is the InChIKey of 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is ZLIPFGNBJWFWGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-4-14(22-26-6-5-7-27-22)28-21-19(24(35)31-18-12-33(3)32-20(18)21)23-29-16-10-13(2)15(25-8-9-34)11-17(16)30-23/h5-7,10-12,14,25,28,34H,4,8-9H2,1-3H3,(H,29,30)(H,31,35)/t14-/m0/s1.
What are the key properties of 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 473.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-2-methyl-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 138662563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).