1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate

C44H68N6O8 — CID 175729525

IUPAC1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OC(=O)CC(C)CCCCCCCCCCC(C)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C44H68N6O8/c1-7-17-39(52)56-29-35(30-57-40(53)18-8-2)58-41(54)27-32(3)19-15-13-11-9-10-12-14-16-20-34(5)44(55)50-26-23-36-42(46-31-47-43(36)50)48(6)37-28-49(25-22-33(37)4)38(51)21-24-45/h23,26,31-35,37H,7-22,25,27-30H2,1-6H3/t32?,33-,34?,37+/m1/s1
InChIKeyTVRAEMGHLBYZKD-VEKRGWNISA-N
MW809.06 g/mol
LogP7.82
Rot. Bonds26

About 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate

1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate (PubChem CID 175729525) has the molecular formula C44H68N6O8 and a molecular weight of 809.06 g/mol. Its IUPAC name is 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate.

Molecular Properties

Compound Name1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate
PubChem CID175729525
Molecular FormulaC44H68N6O8
Molecular Weight809.06 g/mol
Exact Mass808.51
IUPAC Name1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OC(=O)CC(C)CCCCCCCCCCC(C)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
InChIInChI=1S/C44H68N6O8/c1-7-17-39(52)56-29-35(30-57-40(53)18-8-2)58-41(54)27-32(3)19-15-13-11-9-10-12-14-16-20-34(5)44(55)50-26-23-36-42(46-31-47-43(36)50)48(6)37-28-49(25-22-33(37)4)38(51)21-24-45/h23,26,31-35,37H,7-22,25,27-30H2,1-6H3/t32?,33-,34?,37+/m1/s1
InChIKeyTVRAEMGHLBYZKD-VEKRGWNISA-N
XLogP7.82
TPSA174.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate with MolForge

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Related Compounds

[2-[12-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyl-12-oxododecanoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 154694820
3-[(3R,4R)-4-methyl-3-[methyl-[7-(2-methylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 167040326
methyl (2S)-2,6-diamino-7-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxoheptanoate
CID 175873020
11-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 1-O-[2,6-dichloro-4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 3,5,5,7,9-pentamethylundecanedioate
CID 167040329
[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 4-ethyloctanoate
CID 171457520
4-aminobutyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 166946809
2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate
CID 176779925
2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 158942685
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946605
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946610
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 163832143
N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946871

Frequently Asked Questions

What is the IUPAC name of 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate?
The IUPAC name of 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate (CID 175729525) is 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate.
What is the SMILES notation for 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate?
The canonical SMILES for 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate is CCCC(=O)OCC(COC(=O)CCC)OC(=O)CC(C)CCCCCCCCCCC(C)C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.
What is the InChIKey of 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate?
The InChIKey is TVRAEMGHLBYZKD-VEKRGWNISA-N. The full InChI is InChI=1S/C44H68N6O8/c1-7-17-39(52)56-29-35(30-57-40(53)18-8-2)58-41(54)27-32(3)19-15-13-11-9-10-12-14-16-20-34(5)44(55)50-26-23-36-42(46-31-47-43(36)50)48(6)37-28-49(25-22-33(37)4)38(51)21-24-45/h23,26,31-35,37H,7-22,25,27-30H2,1-6H3/t32?,33-,34?,37+/m1/s1.
What are the key properties of 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate?
1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate has a molecular weight of 809.06 g/mol, XLogP of 7.82, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(butanoyloxy)propan-2-yl 15-[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,14-dimethyl-15-oxopentadecanoate is sourced from PubChem (CID 175729525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).