1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one

C44H45N9O2 — CID 162262226

IUPAC1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one
SMILESNc1cc(Cc2cccc(C(=O)CCCc3ccccc3)c2)c(N)c(N)n1.Nc1cc(Cc2cccc(C(=O)CCCc3ccccc3)c2)c2n[nH]nc2n1
InChIInChI=1S/C22H21N5O.C22H24N4O/c23-20-14-18(21-22(24-20)26-27-25-21)13-16-9-4-10-17(12-16)19(28)11-5-8-15-6-2-1-3-7-15;23-20-14-18(21(24)22(25)26-20)13-16-9-4-10-17(12-16)19(27)11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14H,5,8,11,13H2,(H3,23,24,25,26,27);1-4,6-7,9-10,12,14H,5,8,11,13,24H2,(H4,23,25,26)
InChIKeyZZKGBMHKWUQSKW-UHFFFAOYSA-N
MW731.91 g/mol
LogP7.36
Rot. Bonds14

About 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one

1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one (PubChem CID 162262226) has the molecular formula C44H45N9O2 and a molecular weight of 731.91 g/mol. Its IUPAC name is 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one
PubChem CID162262226
Molecular FormulaC44H45N9O2
Molecular Weight731.91 g/mol
Exact Mass731.37
IUPAC Name1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one
SMILESNc1cc(Cc2cccc(C(=O)CCCc3ccccc3)c2)c(N)c(N)n1.Nc1cc(Cc2cccc(C(=O)CCCc3ccccc3)c2)c2n[nH]nc2n1
InChIInChI=1S/C22H21N5O.C22H24N4O/c23-20-14-18(21-22(24-20)26-27-25-21)13-16-9-4-10-17(12-16)19(28)11-5-8-15-6-2-1-3-7-15;23-20-14-18(21(24)22(25)26-20)13-16-9-4-10-17(12-16)19(27)11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14H,5,8,11,13H2,(H3,23,24,25,26,27);1-4,6-7,9-10,12,14H,5,8,11,13,24H2,(H4,23,25,26)
InChIKeyZZKGBMHKWUQSKW-UHFFFAOYSA-N
XLogP7.36
TPSA205.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.91
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one with MolForge

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Related Compounds

1-[3-[(2,6-diamino-4-pyridinyl)methyl]phenyl]-3-phenylpropan-1-one
CID 157197212
4-[(3-methylphenyl)methyl]pyridine-2,3,6-triamine
CID 140918296
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
7-(5-phenylpentan-2-yl)-2H-triazolo[4,5-b]pyridin-5-amine
CID 155112998
(2R)-6-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-6-phenyl-2-(3-phenylpropyl)hexan-1-ol
CID 158235254
7-ethyl-2H-triazolo[4,5-b]pyridin-5-amine
CID 126676575
1-[3-(dimethylamino)phenyl]-4-phenylbutan-1-one
CID 105093194
7-[(1-methylindazol-6-yl)methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126650381
7-[[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 164623957
3-[[2,6-diamino-3-[(4-chlorophenyl)diazenyl]-4-pyridinyl]methyl]benzoic acid
CID 126649685
1-(5-methyl-3-pyridinyl)-4-phenylbutan-1-one
CID 105093184
4-phenyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 105124809

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one?
The IUPAC name of 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one (CID 162262226) is 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one?
The canonical SMILES for 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one is Nc1cc(Cc2cccc(C(=O)CCCc3ccccc3)c2)c(N)c(N)n1.Nc1cc(Cc2cccc(C(=O)CCCc3ccccc3)c2)c2n[nH]nc2n1.
What is the InChIKey of 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one?
The InChIKey is ZZKGBMHKWUQSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.C22H24N4O/c23-20-14-18(21-22(24-20)26-27-25-21)13-16-9-4-10-17(12-16)19(28)11-5-8-15-6-2-1-3-7-15;23-20-14-18(21(24)22(25)26-20)13-16-9-4-10-17(12-16)19(27)11-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,14H,5,8,11,13H2,(H3,23,24,25,26,27);1-4,6-7,9-10,12,14H,5,8,11,13,24H2,(H4,23,25,26).
What are the key properties of 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one?
1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one has a molecular weight of 731.91 g/mol, XLogP of 7.36, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]phenyl]-4-phenylbutan-1-one;4-phenyl-1-[3-[(2,3,6-triamino-4-pyridinyl)methyl]phenyl]butan-1-one is sourced from PubChem (CID 162262226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).