12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid

C40H54N6O7 — CID 172713293

IUPAC12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid
SMILESCc1cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc(C)c1OC(=O)C(C)CCCCCCCC(C)CC(=O)O
InChIInChI=1S/C40H54N6O7/c1-26(20-35(48)49)12-10-8-7-9-11-13-28(3)39(50)53-36-29(4)21-31(22-30(36)5)24-52-40(51)46-19-16-32-37(42-25-43-38(32)46)44(6)33-23-45(18-15-27(33)2)34(47)14-17-41/h16,19,21-22,25-28,33H,7-15,18,20,23-24H2,1-6H3,(H,48,49)/t26?,27-,28?,33+/m1/s1
InChIKeyFNKILXCWILFVSN-ZQXGNRCISA-N
MW730.91 g/mol
LogP7.20
Rot. Bonds17

About 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid

12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid (PubChem CID 172713293) has the molecular formula C40H54N6O7 and a molecular weight of 730.91 g/mol. Its IUPAC name is 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid
PubChem CID172713293
Molecular FormulaC40H54N6O7
Molecular Weight730.91 g/mol
Exact Mass730.41
IUPAC Name12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid
SMILESCc1cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc(C)c1OC(=O)C(C)CCCCCCCC(C)CC(=O)O
InChIInChI=1S/C40H54N6O7/c1-26(20-35(48)49)12-10-8-7-9-11-13-28(3)39(50)53-36-29(4)21-31(22-30(36)5)24-52-40(51)46-19-16-32-37(42-25-43-38(32)46)44(6)33-23-45(18-15-27(33)2)34(47)14-17-41/h16,19,21-22,25-28,33H,7-15,18,20,23-24H2,1-6H3,(H,48,49)/t26?,27-,28?,33+/m1/s1
InChIKeyFNKILXCWILFVSN-ZQXGNRCISA-N
XLogP7.20
TPSA167.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid with MolForge

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Related Compounds

[3,5-dichloro-4-(3-methylhexanoyloxy)phenyl]methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 154694881
propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 166946805
4-aminobutyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 166946809
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
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
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
methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate
CID 166946733
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]-N-pent-4-en-2-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946816
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
3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid
CID 166946761
[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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid?
The IUPAC name of 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid (CID 172713293) is 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid.
What is the SMILES notation for 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid?
The canonical SMILES for 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid is Cc1cc(COC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)cc(C)c1OC(=O)C(C)CCCCCCCC(C)CC(=O)O.
What is the InChIKey of 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid?
The InChIKey is FNKILXCWILFVSN-ZQXGNRCISA-N. The full InChI is InChI=1S/C40H54N6O7/c1-26(20-35(48)49)12-10-8-7-9-11-13-28(3)39(50)53-36-29(4)21-31(22-30(36)5)24-52-40(51)46-19-16-32-37(42-25-43-38(32)46)44(6)33-23-45(18-15-27(33)2)34(47)14-17-41/h16,19,21-22,25-28,33H,7-15,18,20,23-24H2,1-6H3,(H,48,49)/t26?,27-,28?,33+/m1/s1.
What are the key properties of 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid?
12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid has a molecular weight of 730.91 g/mol, XLogP of 7.20, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]-2,6-dimethylphenoxy]-3,11-dimethyl-12-oxododecanoic acid is sourced from PubChem (CID 172713293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).