4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide

C14H23Br2N5O2 — CID 22353672

IUPAC4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide
SMILESBr.Br.NCC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.O
InChIInChI=1S/C14H19N5O.2BrH.H2O/c15-7-9-1-3-10(4-2-9)14(20)18-12-5-6-16-13-11(12)8-17-19-13;;;/h5-6,8-10H,1-4,7,15H2,(H2,16,17,18,19,20);2*1H;1H2
InChIKeyUZIPKGMKOYBVSE-UHFFFAOYSA-N
MW453.18 g/mol
LogP1.99
Rot. Bonds3

About 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide

4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide (PubChem CID 22353672) has the molecular formula C14H23Br2N5O2 and a molecular weight of 453.18 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide
PubChem CID22353672
Molecular FormulaC14H23Br2N5O2
Molecular Weight453.18 g/mol
Exact Mass451.02
IUPAC Name4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide
SMILESBr.Br.NCC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.O
InChIInChI=1S/C14H19N5O.2BrH.H2O/c15-7-9-1-3-10(4-2-9)14(20)18-12-5-6-16-13-11(12)8-17-19-13;;;/h5-6,8-10H,1-4,7,15H2,(H2,16,17,18,19,20);2*1H;1H2
InChIKeyUZIPKGMKOYBVSE-UHFFFAOYSA-N
XLogP1.99
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.18
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide?
The IUPAC name of 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide (CID 22353672) is 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide.
What is the SMILES notation for 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide?
The canonical SMILES for 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide is Br.Br.NCC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.O.
What is the InChIKey of 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide?
The InChIKey is UZIPKGMKOYBVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.2BrH.H2O/c15-7-9-1-3-10(4-2-9)14(20)18-12-5-6-16-13-11(12)8-17-19-13;;;/h5-6,8-10H,1-4,7,15H2,(H2,16,17,18,19,20);2*1H;1H2.
What are the key properties of 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide?
4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide has a molecular weight of 453.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide is sourced from PubChem (CID 22353672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).