(2S)-4-[[3-[5-[[[6-[[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-carboxylic acid

C43H50FN9O5 — CID 68911509

IUPAC(2S)-4-[[3-[5-[[[6-[[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-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)O)[C@@H](C)C4)c3)c2)n1
InChIInChI=1S/C43H50FN9O5/c1-4-36-33(39(48-31-14-18-58-19-15-31)34-24-47-53(5-2)40(34)50-36)23-46-42(55)38-11-7-10-37(49-38)41(54)45-22-28-12-13-35(44)32(21-28)30-9-6-8-29(20-30)26-51-16-17-52(43(56)57)27(3)25-51/h6-13,20-21,24,27,31H,4-5,14-19,22-23,25-26H2,1-3H3,(H,45,54)(H,46,55)(H,48,50)(H,56,57)/t27-/m0/s1
InChIKeyBUUYXTHPJJRZPY-MHZLTWQESA-N
MW791.93 g/mol
LogP5.85
Rot. Bonds13

About (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid

(2S)-4-[[3-[5-[[[6-[[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-carboxylic acid (PubChem CID 68911509) has the molecular formula C43H50FN9O5 and a molecular weight of 791.93 g/mol. Its IUPAC name is (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-[5-[[[6-[[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-carboxylic acid
PubChem CID68911509
Molecular FormulaC43H50FN9O5
Molecular Weight791.93 g/mol
Exact Mass791.39
IUPAC Name(2S)-4-[[3-[5-[[[6-[[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-carboxylic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)O)[C@@H](C)C4)c3)c2)n1
InChIInChI=1S/C43H50FN9O5/c1-4-36-33(39(48-31-14-18-58-19-15-31)34-24-47-53(5-2)40(34)50-36)23-46-42(55)38-11-7-10-37(49-38)41(54)45-22-28-12-13-35(44)32(21-28)30-9-6-8-29(20-30)26-51-16-17-52(43(56)57)27(3)25-51/h6-13,20-21,24,27,31H,4-5,14-19,22-23,25-26H2,1-3H3,(H,45,54)(H,46,55)(H,48,50)(H,56,57)/t27-/m0/s1
InChIKeyBUUYXTHPJJRZPY-MHZLTWQESA-N
XLogP5.85
TPSA166.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.93
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid?
The IUPAC name of (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid (CID 68911509) is (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid.
What is the SMILES notation for (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid?
The canonical SMILES for (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)O)[C@@H](C)C4)c3)c2)n1.
What is the InChIKey of (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid?
The InChIKey is BUUYXTHPJJRZPY-MHZLTWQESA-N. The full InChI is InChI=1S/C43H50FN9O5/c1-4-36-33(39(48-31-14-18-58-19-15-31)34-24-47-53(5-2)40(34)50-36)23-46-42(55)38-11-7-10-37(49-38)41(54)45-22-28-12-13-35(44)32(21-28)30-9-6-8-29(20-30)26-51-16-17-52(43(56)57)27(3)25-51/h6-13,20-21,24,27,31H,4-5,14-19,22-23,25-26H2,1-3H3,(H,45,54)(H,46,55)(H,48,50)(H,56,57)/t27-/m0/s1.
What are the key properties of (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid?
(2S)-4-[[3-[5-[[[6-[[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-carboxylic acid has a molecular weight of 791.93 g/mol, XLogP of 5.85, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-[5-[[[6-[[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-carboxylic acid is sourced from PubChem (CID 68911509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).