N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C14H16BrN7O — CID 166362972

IUPACN-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCC(N)(CNC(=O)c1ncnc2[nH]cc(Br)c12)Cn1cccn1
InChIInChI=1S/C14H16BrN7O/c1-14(16,7-22-4-2-3-21-22)6-18-13(23)11-10-9(15)5-17-12(10)20-8-19-11/h2-5,8H,6-7,16H2,1H3,(H,18,23)(H,17,19,20)
InChIKeyXSIMYNDFBNDTHG-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.06
Rot. Bonds5

About N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 166362972) has the molecular formula C14H16BrN7O and a molecular weight of 378.23 g/mol. Its IUPAC name is N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID166362972
Molecular FormulaC14H16BrN7O
Molecular Weight378.23 g/mol
Exact Mass377.06
IUPAC NameN-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCC(N)(CNC(=O)c1ncnc2[nH]cc(Br)c12)Cn1cccn1
InChIInChI=1S/C14H16BrN7O/c1-14(16,7-22-4-2-3-21-22)6-18-13(23)11-10-9(15)5-17-12(10)20-8-19-11/h2-5,8H,6-7,16H2,1H3,(H,18,23)(H,17,19,20)
InChIKeyXSIMYNDFBNDTHG-UHFFFAOYSA-N
XLogP1.06
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(2-amino-2-methylpropyl)-6-pyrazol-1-ylpyridine-2-carboxamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 166362972) is N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is CC(N)(CNC(=O)c1ncnc2[nH]cc(Br)c12)Cn1cccn1.
What is the InChIKey of N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is XSIMYNDFBNDTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN7O/c1-14(16,7-22-4-2-3-21-22)6-18-13(23)11-10-9(15)5-17-12(10)20-8-19-11/h2-5,8H,6-7,16H2,1H3,(H,18,23)(H,17,19,20).
What are the key properties of N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 378.23 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methyl-3-pyrazol-1-ylpropyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166362972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).