N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide

C13H11BrN6O — CID 165416399

IUPACN-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide
SMILESNc1nc2cc(CNC(=O)c3ccncn3)[nH]c2cc1Br
InChIInChI=1S/C13H11BrN6O/c14-8-4-11-10(20-12(8)15)3-7(19-11)5-17-13(21)9-1-2-16-6-18-9/h1-4,6,19H,5H2,(H2,15,20)(H,17,21)
InChIKeyYKTLILLSZWVEMX-UHFFFAOYSA-N
MW347.18 g/mol
LogP1.63
Rot. Bonds3

About N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide

N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide (PubChem CID 165416399) has the molecular formula C13H11BrN6O and a molecular weight of 347.18 g/mol. Its IUPAC name is N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide
PubChem CID165416399
Molecular FormulaC13H11BrN6O
Molecular Weight347.18 g/mol
Exact Mass346.02
IUPAC NameN-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide
SMILESNc1nc2cc(CNC(=O)c3ccncn3)[nH]c2cc1Br
InChIInChI=1S/C13H11BrN6O/c14-8-4-11-10(20-12(8)15)3-7(19-11)5-17-13(21)9-1-2-16-6-18-9/h1-4,6,19H,5H2,(H2,15,20)(H,17,21)
InChIKeyYKTLILLSZWVEMX-UHFFFAOYSA-N
XLogP1.63
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide (CID 165416399) is N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide is Nc1nc2cc(CNC(=O)c3ccncn3)[nH]c2cc1Br.
What is the InChIKey of N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide?
The InChIKey is YKTLILLSZWVEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O/c14-8-4-11-10(20-12(8)15)3-7(19-11)5-17-13(21)9-1-2-16-6-18-9/h1-4,6,19H,5H2,(H2,15,20)(H,17,21).
What are the key properties of N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide?
N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide has a molecular weight of 347.18 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-6-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 165416399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).