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

C47H58FN9O5 — CID 91118901

IUPACtert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C47H58FN9O5/c1-7-40-37(42(53-35-15-20-61-21-16-35)38-27-52-57(8-2)43(38)54-40)26-51-44(58)34-14-17-49-41(24-34)45(59)50-25-31-12-13-39(48)36(23-31)33-11-9-10-32(22-33)29-55-18-19-56(30(3)28-55)46(60)62-47(4,5)6/h9-14,17,22-24,27,30,35H,7-8,15-16,18-21,25-26,28-29H2,1-6H3,(H,50,59)(H,51,58)(H,53,54)/t30-/m0/s1
InChIKeyWSDHKPVGUPSXAF-PMERELPUSA-N
MW848.04 g/mol
LogP7.11
Rot. Bonds13

About tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]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]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 91118901) has the molecular formula C47H58FN9O5 and a molecular weight of 848.04 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]methylcarbamoyl]pyridine-2-carbonyl]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]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID91118901
Molecular FormulaC47H58FN9O5
Molecular Weight848.04 g/mol
Exact Mass847.45
IUPAC Nametert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C47H58FN9O5/c1-7-40-37(42(53-35-15-20-61-21-16-35)38-27-52-57(8-2)43(38)54-40)26-51-44(58)34-14-17-49-41(24-34)45(59)50-25-31-12-13-39(48)36(23-31)33-11-9-10-32(22-33)29-55-18-19-56(30(3)28-55)46(60)62-47(4,5)6/h9-14,17,22-24,27,30,35H,7-8,15-16,18-21,25-26,28-29H2,1-6H3,(H,50,59)(H,51,58)(H,53,54)/t30-/m0/s1
InChIKeyWSDHKPVGUPSXAF-PMERELPUSA-N
XLogP7.11
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.04
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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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]methylcarbamoyl]pyridine-2-carbonyl]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]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 91118901) is tert-butyl (2S)-4-[[3-[5-[[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]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]methylcarbamoyl]pyridine-2-carbonyl]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]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)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]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is WSDHKPVGUPSXAF-PMERELPUSA-N. The full InChI is InChI=1S/C47H58FN9O5/c1-7-40-37(42(53-35-15-20-61-21-16-35)38-27-52-57(8-2)43(38)54-40)26-51-44(58)34-14-17-49-41(24-34)45(59)50-25-31-12-13-39(48)36(23-31)33-11-9-10-32(22-33)29-55-18-19-56(30(3)28-55)46(60)62-47(4,5)6/h9-14,17,22-24,27,30,35H,7-8,15-16,18-21,25-26,28-29H2,1-6H3,(H,50,59)(H,51,58)(H,53,54)/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]methylcarbamoyl]pyridine-2-carbonyl]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]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 848.04 g/mol, XLogP of 7.11, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91118901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).