methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate

C22H32N6O4 — CID 91166970

IUPACmethyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(CC(=O)OC)CC3)cnc21
InChIInChI=1S/C22H32N6O4/c1-3-28-21-17(13-24-28)20(25-16-6-10-32-11-7-16)18(12-23-21)22(30)26-15-4-8-27(9-5-15)14-19(29)31-2/h12-13,15-16H,3-11,14H2,1-2H3,(H,23,25)(H,26,30)
InChIKeyJPLPKBQVZZBDMZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.41
Rot. Bonds7

About methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate

methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate (PubChem CID 91166970) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate
PubChem CID91166970
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Namemethyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(CC(=O)OC)CC3)cnc21
InChIInChI=1S/C22H32N6O4/c1-3-28-21-17(13-24-28)20(25-16-6-10-32-11-7-16)18(12-23-21)22(30)26-15-4-8-27(9-5-15)14-19(29)31-2/h12-13,15-16H,3-11,14H2,1-2H3,(H,23,25)(H,26,30)
InChIKeyJPLPKBQVZZBDMZ-UHFFFAOYSA-N
XLogP1.41
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate with MolForge

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Related Compounds

1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007438
1-ethyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69008589
1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69005333
N-(2-amino-2-oxoethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007590
methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 11166868
1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10023724
1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007530
N-[2-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylacetamide
CID 67528738
N-[(4-cyanophenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007349
N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11430270
1-[4-[(1-acetylpiperidin-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 58629430
N-[4-(2-amino-2-oxoethyl)phenyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69009912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate (CID 91166970) is methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(CC(=O)OC)CC3)cnc21.
What is the InChIKey of methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate?
The InChIKey is JPLPKBQVZZBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-3-28-21-17(13-24-28)20(25-16-6-10-32-11-7-16)18(12-23-21)22(30)26-15-4-8-27(9-5-15)14-19(29)31-2/h12-13,15-16H,3-11,14H2,1-2H3,(H,23,25)(H,26,30).
What are the key properties of methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate?
methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate has a molecular weight of 444.54 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 91166970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).