tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C46H63FN8O5 — CID 91037343

IUPACtert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(C)(C)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c2)c1
InChIInChI=1S/C46H63FN8O5/c1-9-39-36(41(51-34-16-20-59-21-17-34)37-27-50-55(10-2)42(37)52-39)26-48-40(56)24-46(7,8)43(57)49-25-31-14-15-38(47)35(23-31)33-13-11-12-32(22-33)29-53-18-19-54(30(3)28-53)44(58)60-45(4,5)6/h11-15,22-23,27,30,34H,9-10,16-21,24-26,28-29H2,1-8H3,(H,48,56)(H,49,57)(H,51,52)/t30-/m0/s1
InChIKeyIKFVECPMBZRTMB-PMERELPUSA-N
MW827.06 g/mol
LogP7.20
Rot. Bonds14

About tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 91037343) has the molecular formula C46H63FN8O5 and a molecular weight of 827.06 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID91037343
Molecular FormulaC46H63FN8O5
Molecular Weight827.06 g/mol
Exact Mass826.49
IUPAC Nametert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(C)(C)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c2)c1
InChIInChI=1S/C46H63FN8O5/c1-9-39-36(41(51-34-16-20-59-21-17-34)37-27-50-55(10-2)42(37)52-39)26-48-40(56)24-46(7,8)43(57)49-25-31-14-15-38(47)35(23-31)33-13-11-12-32(22-33)29-53-18-19-54(30(3)28-53)44(58)60-45(4,5)6/h11-15,22-23,27,30,34H,9-10,16-21,24-26,28-29H2,1-8H3,(H,48,56)(H,49,57)(H,51,52)/t30-/m0/s1
InChIKeyIKFVECPMBZRTMB-PMERELPUSA-N
XLogP7.20
TPSA142.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.06
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 77138462
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 138403976
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 77465759
Tert-butyl 4-[7-[2-(cyclopropylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperazine-1-carboxylate
CID 17965387
Tert-butyl 4-[7-[2-(2-phenylpropan-2-ylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperazine-1-carboxylate
CID 17965390
5-(1-(t-butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816904
5-(1-(t-butoxycarbonyl)piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816905
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 22346585
Tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate
CID 22346613
tert-butyl N-{2-[4-(4-amino-3-{3-fluoro-4-[(3-toluidinocarbonyl)amino]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidino]-2-oxoethyl}-N-methylcarbamate
CID 22347380
N-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-N'-[(6-fluoro-3'-{[(3S)-3-methyl-1-piperazinyl]methyl}-3-biphenylyl)methyl]propanediamide
CID 44155147

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 91037343) is tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CC(C)(C)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c2)c1.
What is the InChIKey of tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IKFVECPMBZRTMB-PMERELPUSA-N. The full InChI is InChI=1S/C46H63FN8O5/c1-9-39-36(41(51-34-16-20-59-21-17-34)37-27-50-55(10-2)42(37)52-39)26-48-40(56)24-46(7,8)43(57)49-25-31-14-15-38(47)35(23-31)33-13-11-12-32(22-33)29-53-18-19-54(30(3)28-53)44(58)60-45(4,5)6/h11-15,22-23,27,30,34H,9-10,16-21,24-26,28-29H2,1-8H3,(H,48,56)(H,49,57)(H,51,52)/t30-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 827.06 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-4-oxobutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91037343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).