(2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C21H22N8O2 — CID 126700686

IUPAC(2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4nc(N)nn4c1)n3CCCO2)C1CC1
InChIInChI=1S/C21H22N8O2/c22-19(30)17(11-2-3-11)24-13-8-14-18-15(9-13)31-7-1-6-28(18)20(25-14)12-4-5-16-26-21(23)27-29(16)10-12/h4-5,8-11,17,24H,1-3,6-7H2,(H2,22,30)(H2,23,27)/t17-/m0/s1
InChIKeySWNQZCOXEQESJF-KRWDZBQOSA-N
MW418.46 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126700686) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126700686
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4nc(N)nn4c1)n3CCCO2)C1CC1
InChIInChI=1S/C21H22N8O2/c22-19(30)17(11-2-3-11)24-13-8-14-18-15(9-13)31-7-1-6-28(18)20(25-14)12-4-5-16-26-21(23)27-29(16)10-12/h4-5,8-11,17,24H,1-3,6-7H2,(H2,22,30)(H2,23,27)/t17-/m0/s1
InChIKeySWNQZCOXEQESJF-KRWDZBQOSA-N
XLogP1.79
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide with MolForge

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Related Compounds

(S)-2-cyclopropyl-2-((1-(8-fluoroquinoxalin-6-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126700990
8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide
CID 146559980
5-[7-ethoxy-1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]-N,N-diethylpyridin-2-amine
CID 166631766
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide
CID 121265492
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(3-propan-2-ylpyrazol-1-yl)acetamide
CID 121265501
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
CID 121265731
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(3-tert-butylpyrazol-1-yl)acetamide
CID 121265891
(S)-2-cyclopropyl-2-((1-(2,4-difluorophenyl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126700494
(S)-2-cyclopropyl-2-((1-(2-fluoro-4-methoxyphenyl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126700496
(S)-2-cyclopropyl-2-((1-(4-(difluoromethoxy)-phenyl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126701236
(S)-1-(1-(5-(1H-1,2,4-triazol-3-yl)pyridin-2-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)pyrrolidine-2-carboxamide
CID 126699955
(S)-2-((1-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)-2-cyclopropylacetamide
CID 126700681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126700686) is (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4nc(N)nn4c1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is SWNQZCOXEQESJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N8O2/c22-19(30)17(11-2-3-11)24-13-8-14-18-15(9-13)31-7-1-6-28(18)20(25-14)12-4-5-16-26-21(23)27-29(16)10-12/h4-5,8-11,17,24H,1-3,6-7H2,(H2,22,30)(H2,23,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 418.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126700686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).