4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

C22H20N6O2 — CID 15982632

IUPAC4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESNC(C(=O)NCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C22H20N6O2/c23-19(22(30)25-12-14-4-2-1-3-5-14)15-6-8-16(9-7-15)21(29)27-18-10-11-24-20-17(18)13-26-28-20/h1-11,13,19H,12,23H2,(H,25,30)(H2,24,26,27,28,29)
InChIKeyXHEQUHNETSBLRU-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.53
Rot. Bonds6

About 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide

4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (PubChem CID 15982632) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
PubChem CID15982632
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
SMILESNC(C(=O)NCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C22H20N6O2/c23-19(22(30)25-12-14-4-2-1-3-5-14)15-6-8-16(9-7-15)21(29)27-18-10-11-24-20-17(18)13-26-28-20/h1-11,13,19H,12,23H2,(H,25,30)(H2,24,26,27,28,29)
InChIKeyXHEQUHNETSBLRU-UHFFFAOYSA-N
XLogP2.53
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-amino-2-hydroxyethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrobromide
CID 142654986
N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 22120458
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 70270729
4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120519
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrochloride
CID 70270728
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499
4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120634
4-[1-(1H-imidazol-2-yl)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120587
4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76849006
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510
4-(1-aminoethyl)-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120471
4-[(1R)-1-aminoethyl]-3-cyano-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 54159456

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide (CID 15982632) is 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is NC(C(=O)NCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)cc1.
What is the InChIKey of 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
The InChIKey is XHEQUHNETSBLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-19(22(30)25-12-14-4-2-1-3-5-14)15-6-8-16(9-7-15)21(29)27-18-10-11-24-20-17(18)13-26-28-20/h1-11,13,19H,12,23H2,(H,25,30)(H2,24,26,27,28,29).
What are the key properties of 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide?
4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide has a molecular weight of 400.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 15982632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).