4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide

C15H18Br2N6O4 — CID 22120534

IUPAC4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
SMILESBr.Br.CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c([N+](=O)[O-])c1.O
InChIInChI=1S/C15H14N6O3.2BrH.H2O/c1-8(16)9-2-3-10(13(6-9)21(23)24)15(22)19-12-4-5-17-14-11(12)7-18-20-14;;;/h2-8H,16H2,1H3,(H2,17,18,19,20,22);2*1H;1H2
InChIKeyUDMLQKWQTPJAPY-UHFFFAOYSA-N
MW506.16 g/mol
LogP2.47
Rot. Bonds4

About 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide

4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide (PubChem CID 22120534) has the molecular formula C15H18Br2N6O4 and a molecular weight of 506.16 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide.

Molecular Properties

Compound Name4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
PubChem CID22120534
Molecular FormulaC15H18Br2N6O4
Molecular Weight506.16 g/mol
Exact Mass503.98
IUPAC Name4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
SMILESBr.Br.CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c([N+](=O)[O-])c1.O
InChIInChI=1S/C15H14N6O3.2BrH.H2O/c1-8(16)9-2-3-10(13(6-9)21(23)24)15(22)19-12-4-5-17-14-11(12)7-18-20-14;;;/h2-8H,16H2,1H3,(H2,17,18,19,20,22);2*1H;1H2
InChIKeyUDMLQKWQTPJAPY-UHFFFAOYSA-N
XLogP2.47
TPSA171.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.16
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?
The IUPAC name of 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide (CID 22120534) is 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide.
What is the SMILES notation for 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?
The canonical SMILES for 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide is Br.Br.CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ncc23)c([N+](=O)[O-])c1.O.
What is the InChIKey of 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?
The InChIKey is UDMLQKWQTPJAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3.2BrH.H2O/c1-8(16)9-2-3-10(13(6-9)21(23)24)15(22)19-12-4-5-17-14-11(12)7-18-20-14;;;/h2-8H,16H2,1H3,(H2,17,18,19,20,22);2*1H;1H2.
What are the key properties of 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide?
4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide has a molecular weight of 506.16 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide is sourced from PubChem (CID 22120534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).