tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate

C54H72N12O8S2 — CID 160649918

IUPACtert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(S(C)(=O)=O)nc12.CSc1nc(Nc2cccc(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C27H36N6O5S.C27H36N6O3S/c1-17(2)21-16-28-33-23(21)30-25(39(6,36)37)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)38-27(3,4)5;1-17(2)21-16-28-33-23(21)30-25(37-6)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)36-27(3,4)5/h7-9,15-18H,10-14H2,1-6H3,(H,29,30,31);7-9,15-18H,10-14H2,1-6H3,(H,29,30,31)
InChIKeyRKHAJCRZEJXEBH-UHFFFAOYSA-N
MW1081.38 g/mol
LogP10.55
Rot. Bonds14

About tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 160649918) has the molecular formula C54H72N12O8S2 and a molecular weight of 1081.38 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID160649918
Molecular FormulaC54H72N12O8S2
Molecular Weight1081.38 g/mol
Exact Mass1080.50
IUPAC Nametert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(S(C)(=O)=O)nc12.CSc1nc(Nc2cccc(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C27H36N6O5S.C27H36N6O3S/c1-17(2)21-16-28-33-23(21)30-25(39(6,36)37)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)38-27(3,4)5;1-17(2)21-16-28-33-23(21)30-25(37-6)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)36-27(3,4)5/h7-9,15-18H,10-14H2,1-6H3,(H,29,30,31);7-9,15-18H,10-14H2,1-6H3,(H,29,30,31)
InChIKeyRKHAJCRZEJXEBH-UHFFFAOYSA-N
XLogP10.55
TPSA237.58 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.38
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 122517782
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
CID 129273892
Tert-butyl 4-[[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate
CID 134281362
Tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate
CID 134281376
tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
CID 134295946
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-[(1-methylsulfonylpiperidin-4-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
CID 146396618
(E)-4-(dimethylamino)-1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one
CID 147372499
carbon dioxide;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-phenylbut-2-enamide;2-(1-methylpiperidin-4-yl)oxy-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157129207
tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
CID 157158291
tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;2-methylsulfanyl-N-[(2-piperidin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157225013
(E)-4-(dimethylamino)-1-[3-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidin-1-yl]but-2-en-1-one
CID 157226061
Tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol
CID 157440737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate (CID 160649918) is tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(S(C)(=O)=O)nc12.CSc1nc(Nc2cccc(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c2)n2ncc(C(C)C)c2n1.
What is the InChIKey of tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is RKHAJCRZEJXEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S.C27H36N6O3S/c1-17(2)21-16-28-33-23(21)30-25(39(6,36)37)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)38-27(3,4)5;1-17(2)21-16-28-33-23(21)30-25(37-6)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)36-27(3,4)5/h7-9,15-18H,10-14H2,1-6H3,(H,29,30,31);7-9,15-18H,10-14H2,1-6H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 1081.38 g/mol, XLogP of 10.55, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 160649918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).