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

C46H58FN9O4 — CID 70989578

IUPACtert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c3)c2)n1
InChIInChI=1S/C46H58FN9O4/c1-7-39-36(42(51-34-17-21-59-22-18-34)37-27-50-56(8-2)43(37)53-39)26-48-41-14-10-13-40(52-41)44(57)49-25-31-15-16-38(47)35(24-31)33-12-9-11-32(23-33)29-54-19-20-55(30(3)28-54)45(58)60-46(4,5)6/h9-16,23-24,27,30,34H,7-8,17-22,25-26,28-29H2,1-6H3,(H,48,52)(H,49,57)(H,51,53)/t30-/m1/s1
InChIKeyYROSSLOKMPVEQK-SSEXGKCCSA-N
MW820.03 g/mol
LogP7.79
Rot. Bonds13

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

tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 70989578) has the molecular formula C46H58FN9O4 and a molecular weight of 820.03 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID70989578
Molecular FormulaC46H58FN9O4
Molecular Weight820.03 g/mol
Exact Mass819.46
IUPAC Nametert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c3)c2)n1
InChIInChI=1S/C46H58FN9O4/c1-7-39-36(42(51-34-17-21-59-22-18-34)37-27-50-56(8-2)43(37)53-39)26-48-41-14-10-13-40(52-41)44(57)49-25-31-15-16-38(47)35(24-31)33-12-9-11-32(23-33)29-54-19-20-55(30(3)28-54)45(58)60-46(4,5)6/h9-16,23-24,27,30,34H,7-8,17-22,25-26,28-29H2,1-6H3,(H,48,52)(H,49,57)(H,51,53)/t30-/m1/s1
InChIKeyYROSSLOKMPVEQK-SSEXGKCCSA-N
XLogP7.79
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-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 (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 70989578) is tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c3)c2)n1.
What is the InChIKey of tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YROSSLOKMPVEQK-SSEXGKCCSA-N. The full InChI is InChI=1S/C46H58FN9O4/c1-7-39-36(42(51-34-17-21-59-22-18-34)37-27-50-56(8-2)43(37)53-39)26-48-41-14-10-13-40(52-41)44(57)49-25-31-15-16-38(47)35(24-31)33-12-9-11-32(23-33)29-54-19-20-55(30(3)28-54)45(58)60-46(4,5)6/h9-16,23-24,27,30,34H,7-8,17-22,25-26,28-29H2,1-6H3,(H,48,52)(H,49,57)(H,51,53)/t30-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 820.03 g/mol, XLogP of 7.79, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-2-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 70989578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).