4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride

C16H27Cl2N5O2 — CID 70284946

IUPAC4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride
SMILESCC(C)(N)C1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.Cl.Cl.O
InChIInChI=1S/C16H23N5O.2ClH.H2O/c1-16(2,17)11-5-3-10(4-6-11)15(22)20-13-7-8-18-14-12(13)9-19-21-14;;;/h7-11H,3-6,17H2,1-2H3,(H2,18,19,20,21,22);2*1H;1H2
InChIKeyBGPOTKCKKVXFAA-UHFFFAOYSA-N
MW392.33 g/mol
LogP2.46
Rot. Bonds3

About 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride

4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride (PubChem CID 70284946) has the molecular formula C16H27Cl2N5O2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride
PubChem CID70284946
Molecular FormulaC16H27Cl2N5O2
Molecular Weight392.33 g/mol
Exact Mass391.15
IUPAC Name4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride
SMILESCC(C)(N)C1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.Cl.Cl.O
InChIInChI=1S/C16H23N5O.2ClH.H2O/c1-16(2,17)11-5-3-10(4-6-11)15(22)20-13-7-8-18-14-12(13)9-19-21-14;;;/h7-11H,3-6,17H2,1-2H3,(H2,18,19,20,21,22);2*1H;1H2
InChIKeyBGPOTKCKKVXFAA-UHFFFAOYSA-N
XLogP2.46
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride?
The IUPAC name of 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride (CID 70284946) is 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride?
The canonical SMILES for 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride is CC(C)(N)C1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.Cl.Cl.O.
What is the InChIKey of 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride?
The InChIKey is BGPOTKCKKVXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.2ClH.H2O/c1-16(2,17)11-5-3-10(4-6-11)15(22)20-13-7-8-18-14-12(13)9-19-21-14;;;/h7-11H,3-6,17H2,1-2H3,(H2,18,19,20,21,22);2*1H;1H2.
What are the key properties of 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride?
4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride is sourced from PubChem (CID 70284946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).