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

C23H26N8O3 — CID 167684486

IUPACmethane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESC.COC[C@@H](Nc1c(-c2nc3ccc(OC)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIInChI=1S/C22H22N8O3.CH4/c1-30-10-15-18(29-30)19(25-16(11-32-2)20-23-7-4-8-24-20)17(22(31)28-15)21-26-13-6-5-12(33-3)9-14(13)27-21;/h4-10,16,25H,11H2,1-3H3,(H,26,27)(H,28,31);1H4/t16-;/m1./s1
InChIKeyWABCDEHQDUNCDN-PKLMIRHRSA-N
MW462.51 g/mol
LogP3.04
Rot. Bonds7

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

methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 167684486) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Namemethane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID167684486
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Namemethane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESC.COC[C@@H](Nc1c(-c2nc3ccc(OC)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIInChI=1S/C22H22N8O3.CH4/c1-30-10-15-18(29-30)19(25-16(11-32-2)20-23-7-4-8-24-20)17(22(31)28-15)21-26-13-6-5-12(33-3)9-14(13)27-21;/h4-10,16,25H,11H2,1-3H3,(H,26,27)(H,28,31);1H4/t16-;/m1./s1
InChIKeyWABCDEHQDUNCDN-PKLMIRHRSA-N
XLogP3.04
TPSA135.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one (CID 167684486) is methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one is C.COC[C@@H](Nc1c(-c2nc3ccc(OC)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1.
What is the InChIKey of methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is WABCDEHQDUNCDN-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H22N8O3.CH4/c1-30-10-15-18(29-30)19(25-16(11-32-2)20-23-7-4-8-24-20)17(22(31)28-15)21-26-13-6-5-12(33-3)9-14(13)27-21;/h4-10,16,25H,11H2,1-3H3,(H,26,27)(H,28,31);1H4/t16-;/m1./s1.
What are the key properties of methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one?
methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 462.51 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 167684486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).