6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

C40H45BBr2N12O4 — CID 161024611

IUPAC6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cnc3nc(C)[nH]c3c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC1=Nc2cc(Br)cnc2C1.Nc1cc(Br)cnc1N
InChIInChI=1S/C14H13N5O.C13H19BN2O3.C8H7BrN2.C5H6BrN3/c1-8-17-12-5-11(7-16-14(12)18-8)10-3-4-15-13(6-10)19-9(2)20;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-5-2-7-8(11-5)3-6(9)4-10-7;6-3-1-4(7)5(8)9-2-3/h3-7H,1-2H3,(H,15,19,20)(H,16,17,18);6-8H,1-5H3,(H,15,16,17);3-4H,2H2,1H3;1-2H,7H2,(H2,8,9)
InChIKeyTYUXOYZTOGJYGX-UHFFFAOYSA-N
MW928.50 g/mol
LogP7.13
Rot. Bonds4

About 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (PubChem CID 161024611) has the molecular formula C40H45BBr2N12O4 and a molecular weight of 928.50 g/mol. Its IUPAC name is 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
PubChem CID161024611
Molecular FormulaC40H45BBr2N12O4
Molecular Weight928.50 g/mol
Exact Mass926.21
IUPAC Name6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cnc3nc(C)[nH]c3c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC1=Nc2cc(Br)cnc2C1.Nc1cc(Br)cnc1N
InChIInChI=1S/C14H13N5O.C13H19BN2O3.C8H7BrN2.C5H6BrN3/c1-8-17-12-5-11(7-16-14(12)18-8)10-3-4-15-13(6-10)19-9(2)20;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-5-2-7-8(11-5)3-6(9)4-10-7;6-3-1-4(7)5(8)9-2-3/h3-7H,1-2H3,(H,15,19,20)(H,16,17,18);6-8H,1-5H3,(H,15,16,17);3-4H,2H2,1H3;1-2H,7H2,(H2,8,9)
InChIKeyTYUXOYZTOGJYGX-UHFFFAOYSA-N
XLogP7.13
TPSA234.19 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.50
LogP ≤ 57.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (CID 161024611) is 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cnc3nc(C)[nH]c3c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC1=Nc2cc(Br)cnc2C1.Nc1cc(Br)cnc1N.
What is the InChIKey of 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
The InChIKey is TYUXOYZTOGJYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O.C13H19BN2O3.C8H7BrN2.C5H6BrN3/c1-8-17-12-5-11(7-16-14(12)18-8)10-3-4-15-13(6-10)19-9(2)20;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-5-2-7-8(11-5)3-6(9)4-10-7;6-3-1-4(7)5(8)9-2-3/h3-7H,1-2H3,(H,15,19,20)(H,16,17,18);6-8H,1-5H3,(H,15,16,17);3-4H,2H2,1H3;1-2H,7H2,(H2,8,9).
What are the key properties of 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 928.50 g/mol, XLogP of 7.13, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3H-pyrrolo[3,2-b]pyridine;5-bromopyridine-2,3-diamine;N-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 161024611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).