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

C26H29N9O2 — CID 138662420

IUPAC2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@H](Nc1c(-c2nc3cc(N4CCOCC4)c(C)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIInChI=1S/C26H29N9O2/c1-4-16(24-27-6-5-7-28-24)29-23-21(26(36)32-19-14-34(3)33-22(19)23)25-30-17-12-15(2)20(13-18(17)31-25)35-8-10-37-11-9-35/h5-7,12-14,16,29H,4,8-11H2,1-3H3,(H,30,31)(H,32,36)/t16-/m0/s1
InChIKeyAXUOMYZODFGYOS-INIZCTEOSA-N
MW499.58 g/mol
LogP3.30
Rot. Bonds6

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

2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 138662420) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID138662420
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC[C@H](Nc1c(-c2nc3cc(N4CCOCC4)c(C)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIInChI=1S/C26H29N9O2/c1-4-16(24-27-6-5-7-28-24)29-23-21(26(36)32-19-14-34(3)33-22(19)23)25-30-17-12-15(2)20(13-18(17)31-25)35-8-10-37-11-9-35/h5-7,12-14,16,29H,4,8-11H2,1-3H3,(H,30,31)(H,32,36)/t16-/m0/s1
InChIKeyAXUOMYZODFGYOS-INIZCTEOSA-N
XLogP3.30
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one (CID 138662420) is 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is CC[C@H](Nc1c(-c2nc3cc(N4CCOCC4)c(C)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1.
What is the InChIKey of 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is AXUOMYZODFGYOS-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-4-16(24-27-6-5-7-28-24)29-23-21(26(36)32-19-14-34(3)33-22(19)23)25-30-17-12-15(2)20(13-18(17)31-25)35-8-10-37-11-9-35/h5-7,12-14,16,29H,4,8-11H2,1-3H3,(H,30,31)(H,32,36)/t16-/m0/s1.
What are the key properties of 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one?
2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 499.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 138662420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).