4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide

C16H25BrN6O3 — CID 18998634

IUPAC4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide
SMILESBr.Cc1cc(NC(=O)C2CCC(CN)CC2)n2ncc(C#N)c2n1.O.O
InChIInChI=1S/C16H20N6O.BrH.2H2O/c1-10-6-14(22-15(20-10)13(8-18)9-19-22)21-16(23)12-4-2-11(7-17)3-5-12;;;/h6,9,11-12H,2-5,7,17H2,1H3,(H,21,23);1H;2*1H2
InChIKeyXMSWSOUJAIQTGW-UHFFFAOYSA-N
MW429.32 g/mol
LogP0.54
Rot. Bonds3

About 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide

4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide (PubChem CID 18998634) has the molecular formula C16H25BrN6O3 and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide
PubChem CID18998634
Molecular FormulaC16H25BrN6O3
Molecular Weight429.32 g/mol
Exact Mass428.12
IUPAC Name4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide
SMILESBr.Cc1cc(NC(=O)C2CCC(CN)CC2)n2ncc(C#N)c2n1.O.O
InChIInChI=1S/C16H20N6O.BrH.2H2O/c1-10-6-14(22-15(20-10)13(8-18)9-19-22)21-16(23)12-4-2-11(7-17)3-5-12;;;/h6,9,11-12H,2-5,7,17H2,1H3,(H,21,23);1H;2*1H2
InChIKeyXMSWSOUJAIQTGW-UHFFFAOYSA-N
XLogP0.54
TPSA172.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide?
The IUPAC name of 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide (CID 18998634) is 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide?
The canonical SMILES for 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide is Br.Cc1cc(NC(=O)C2CCC(CN)CC2)n2ncc(C#N)c2n1.O.O.
What is the InChIKey of 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide?
The InChIKey is XMSWSOUJAIQTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.BrH.2H2O/c1-10-6-14(22-15(20-10)13(8-18)9-19-22)21-16(23)12-4-2-11(7-17)3-5-12;;;/h6,9,11-12H,2-5,7,17H2,1H3,(H,21,23);1H;2*1H2.
What are the key properties of 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide?
4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide has a molecular weight of 429.32 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1-carboxamide;dihydrate;hydrobromide is sourced from PubChem (CID 18998634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).