2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide

C22H29N7O4 — CID 146047372

IUPAC2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
SMILESCOCc1ccnc(NC2CC(Nc3cccc(C(N)=O)c3OC)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C22H29N7O4/c1-29-22(31)18-15(25-14-6-4-5-13(20(23)30)19(14)33-3)10-17(27-21(18)28-29)26-16-9-12(11-32-2)7-8-24-16/h4-9,15,17-18,21,25,27-28H,10-11H2,1-3H3,(H2,23,30)(H,24,26)
InChIKeyIUMDNHBHBMIKIB-UHFFFAOYSA-N
MW455.52 g/mol
LogP0.47
Rot. Bonds8

About 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide

2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide (PubChem CID 146047372) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
PubChem CID146047372
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Name2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
SMILESCOCc1ccnc(NC2CC(Nc3cccc(C(N)=O)c3OC)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C22H29N7O4/c1-29-22(31)18-15(25-14-6-4-5-13(20(23)30)19(14)33-3)10-17(27-21(18)28-29)26-16-9-12(11-32-2)7-8-24-16/h4-9,15,17-18,21,25,27-28H,10-11H2,1-3H3,(H2,23,30)(H,24,26)
InChIKeyIUMDNHBHBMIKIB-UHFFFAOYSA-N
XLogP0.47
TPSA142.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?
The IUPAC name of 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide (CID 146047372) is 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide.
What is the SMILES notation for 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?
The canonical SMILES for 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide is COCc1ccnc(NC2CC(Nc3cccc(C(N)=O)c3OC)C3C(=O)N(C)NC3N2)c1.
What is the InChIKey of 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?
The InChIKey is IUMDNHBHBMIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-29-22(31)18-15(25-14-6-4-5-13(20(23)30)19(14)33-3)10-17(27-21(18)28-29)26-16-9-12(11-32-2)7-8-24-16/h4-9,15,17-18,21,25,27-28H,10-11H2,1-3H3,(H2,23,30)(H,24,26).
What are the key properties of 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide?
2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide has a molecular weight of 455.52 g/mol, XLogP of 0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 146047372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).