tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate

C42H56N8O6S — CID 67451448

IUPACtert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate
SMILESCCCCc1nc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCN(C(=O)OC(C)(C)C)CC4)cnc3s2)cc(N(C(=O)OC(C)(C)C)C2CCNCC2)n1
InChIInChI=1S/C42H56N8O6S/c1-8-9-14-34-45-32(24-35(48-34)50(28-15-19-43-20-16-28)40(53)56-42(5,6)7)36(51)46-31-13-11-10-12-30(31)37-47-33-23-27(25-44-38(33)57-37)26-54-29-17-21-49(22-18-29)39(52)55-41(2,3)4/h10-13,23-25,28-29,43H,8-9,14-22,26H2,1-7H3,(H,46,51)
InChIKeyJAAMHUDPJJMQID-UHFFFAOYSA-N
MW801.03 g/mol
LogP8.15
Rot. Bonds11

About tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 67451448) has the molecular formula C42H56N8O6S and a molecular weight of 801.03 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate
PubChem CID67451448
Molecular FormulaC42H56N8O6S
Molecular Weight801.03 g/mol
Exact Mass800.40
IUPAC Nametert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate
SMILESCCCCc1nc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCN(C(=O)OC(C)(C)C)CC4)cnc3s2)cc(N(C(=O)OC(C)(C)C)C2CCNCC2)n1
InChIInChI=1S/C42H56N8O6S/c1-8-9-14-34-45-32(24-35(48-34)50(28-15-19-43-20-16-28)40(53)56-42(5,6)7)36(51)46-31-13-11-10-12-30(31)37-47-33-23-27(25-44-38(33)57-37)26-54-29-17-21-49(22-18-29)39(52)55-41(2,3)4/h10-13,23-25,28-29,43H,8-9,14-22,26H2,1-7H3,(H,46,51)
InChIKeyJAAMHUDPJJMQID-UHFFFAOYSA-N
XLogP8.15
TPSA161.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.03
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate (CID 67451448) is tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate is CCCCc1nc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCN(C(=O)OC(C)(C)C)CC4)cnc3s2)cc(N(C(=O)OC(C)(C)C)C2CCNCC2)n1.
What is the InChIKey of tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is JAAMHUDPJJMQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N8O6S/c1-8-9-14-34-45-32(24-35(48-34)50(28-15-19-43-20-16-28)40(53)56-42(5,6)7)36(51)46-31-13-11-10-12-30(31)37-47-33-23-27(25-44-38(33)57-37)26-54-29-17-21-49(22-18-29)39(52)55-41(2,3)4/h10-13,23-25,28-29,43H,8-9,14-22,26H2,1-7H3,(H,46,51).
What are the key properties of tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 801.03 g/mol, XLogP of 8.15, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67451448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).