N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide

C18H15N7O — CID 22120458

IUPACN-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
SMILESO=C(Nc1ccnc2[nH]ncc12)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C18H15N7O/c26-17(24-15-6-9-19-16-14(15)11-23-25-16)13-4-2-12(3-5-13)10-22-18-20-7-1-8-21-18/h1-9,11H,10H2,(H,20,21,22)(H2,19,23,24,25,26)
InChIKeyXIWDEERGMANTED-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.61
Rot. Bonds5

About N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide

N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide (PubChem CID 22120458) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
PubChem CID22120458
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC NameN-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
SMILESO=C(Nc1ccnc2[nH]ncc12)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C18H15N7O/c26-17(24-15-6-9-19-16-14(15)11-23-25-16)13-4-2-12(3-5-13)10-22-18-20-7-1-8-21-18/h1-9,11H,10H2,(H,20,21,22)(H2,19,23,24,25,26)
InChIKeyXIWDEERGMANTED-UHFFFAOYSA-N
XLogP2.61
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 70270729
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrochloride
CID 70270728
4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120519
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499
4-[1-amino-2-(benzylamino)-2-oxoethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 15982632
4-(1-amino-2-hydroxyethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrobromide
CID 142654986
4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76849006
4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120634
4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 57324118
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510
3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76848987
4-[1-(1H-imidazol-2-yl)ethyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120587

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The IUPAC name of N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide (CID 22120458) is N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide.
What is the SMILES notation for N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The canonical SMILES for N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide is O=C(Nc1ccnc2[nH]ncc12)c1ccc(CNc2ncccn2)cc1.
What is the InChIKey of N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The InChIKey is XIWDEERGMANTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c26-17(24-15-6-9-19-16-14(15)11-23-25-16)13-4-2-12(3-5-13)10-22-18-20-7-1-8-21-18/h1-9,11H,10H2,(H,20,21,22)(H2,19,23,24,25,26).
What are the key properties of N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide?
N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide has a molecular weight of 345.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide is sourced from PubChem (CID 22120458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).