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

C54H74N14O8S2 — CID 157158291

IUPACtert-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
SMILESCC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12.CSc1nc(NCc2cccc(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C27H37N7O5S.C27H37N7O3S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)39-27(3,4)5;1-17(2)21-15-29-34-22(21)31-25(38-6)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)37-27(3,4)5/h7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32);7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32)/t2*20-/m00/s1
InChIKeyAMBLJBWRONSFTP-UHUPAWRPSA-N
MW1111.41 g/mol
LogP8.10
Rot. Bonds14

About 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

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 (PubChem CID 157158291) has the molecular formula C54H74N14O8S2 and a molecular weight of 1111.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157158291
Molecular FormulaC54H74N14O8S2
Molecular Weight1111.41 g/mol
Exact Mass1110.53
IUPAC Nametert-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
SMILESCC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12.CSc1nc(NCc2cccc(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C27H37N7O5S.C27H37N7O3S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)39-27(3,4)5;1-17(2)21-15-29-34-22(21)31-25(38-6)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)37-27(3,4)5/h7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32);7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32)/t2*20-/m00/s1
InChIKeyAMBLJBWRONSFTP-UHUPAWRPSA-N
XLogP8.10
TPSA261.64 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.41
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[7-Amino-5-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 156012990
3-[[3-[[(2-Methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122517874
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
CID 122536942
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
3-[[3-[[(2-Methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 134281394
(3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 134281399
(3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 134281402
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
tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzoyl]amino]piperidine-1-carboxylate
CID 134295954
[[3-[[(2-Methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino] piperidine-1-carboxylate
CID 140845878
tert-butyl N-[1-[3-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzoyl]piperidin-4-yl]carbamate
CID 146189355
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12.CSc1nc(NCc2cccc(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 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?
The InChIKey is AMBLJBWRONSFTP-UHUPAWRPSA-N. The full InChI is InChI=1S/C27H37N7O5S.C27H37N7O3S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)39-27(3,4)5;1-17(2)21-15-29-34-22(21)31-25(38-6)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)37-27(3,4)5/h7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32);7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32)/t2*20-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1111.41 g/mol, XLogP of 8.10, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157158291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).