tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane

C30H43N7O3 — CID 172601470

IUPACtert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane
SMILESCC.CC.Cc1cc2cc(-c3nc(=O)n4cc(N5CCN(C(=O)OC(C)(C)C)C(C)C5)ccc4n3)cc(C)n2n1
InChIInChI=1S/C26H31N7O3.2C2H6/c1-16-11-21-13-19(12-17(2)33(21)29-16)23-27-22-8-7-20(15-32(22)24(34)28-23)30-9-10-31(18(3)14-30)25(35)36-26(4,5)6;2*1-2/h7-8,11-13,15,18H,9-10,14H2,1-6H3;2*1-2H3
InChIKeyANDJPWBHJWGCEO-UHFFFAOYSA-N
MW549.72 g/mol
LogP5.52
Rot. Bonds2

About tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane

tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane (PubChem CID 172601470) has the molecular formula C30H43N7O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane
PubChem CID172601470
Molecular FormulaC30H43N7O3
Molecular Weight549.72 g/mol
Exact Mass549.34
IUPAC Nametert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane
SMILESCC.CC.Cc1cc2cc(-c3nc(=O)n4cc(N5CCN(C(=O)OC(C)(C)C)C(C)C5)ccc4n3)cc(C)n2n1
InChIInChI=1S/C26H31N7O3.2C2H6/c1-16-11-21-13-19(12-17(2)33(21)29-16)23-27-22-8-7-20(15-32(22)24(34)28-23)30-9-10-31(18(3)14-30)25(35)36-26(4,5)6;2*1-2/h7-8,11-13,15,18H,9-10,14H2,1-6H3;2*1-2H3
InChIKeyANDJPWBHJWGCEO-UHFFFAOYSA-N
XLogP5.52
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane
CID 172601532
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-(1,3-dimethylindazol-6-yl)-2-methylpiperazine-1-carboxylate
CID 69105426
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl (2R)-2-methyl-4-(2-oxo-1H-pyridin-4-yl)piperazine-1-carboxylate
CID 69105535
tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 153335004
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane (CID 172601470) is tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane is CC.CC.Cc1cc2cc(-c3nc(=O)n4cc(N5CCN(C(=O)OC(C)(C)C)C(C)C5)ccc4n3)cc(C)n2n1.
What is the InChIKey of tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane?
The InChIKey is ANDJPWBHJWGCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3.2C2H6/c1-16-11-21-13-19(12-17(2)33(21)29-16)23-27-22-8-7-20(15-32(22)24(34)28-23)30-9-10-31(18(3)14-30)25(35)36-26(4,5)6;2*1-2/h7-8,11-13,15,18H,9-10,14H2,1-6H3;2*1-2H3.
What are the key properties of tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane?
tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane has a molecular weight of 549.72 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 172601470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).