3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C22H25N7O — CID 166950468

IUPAC3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1ccn2-c1ccc(N)cc1
InChIInChI=1S/C22H25N7O/c1-15-8-11-28(20(30)7-10-23)13-19(15)27(2)21-18-9-12-29(22(18)26-14-25-21)17-5-3-16(24)4-6-17/h3-6,9,12,14-15,19H,7-8,11,13,24H2,1-2H3
InChIKeyFKEBVSUNWJSSGZ-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.59
Rot. Bonds4

About 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 166950468) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID166950468
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1ccn2-c1ccc(N)cc1
InChIInChI=1S/C22H25N7O/c1-15-8-11-28(20(30)7-10-23)13-19(15)27(2)21-18-9-12-29(22(18)26-14-25-21)17-5-3-16(24)4-6-17/h3-6,9,12,14-15,19H,7-8,11,13,24H2,1-2H3
InChIKeyFKEBVSUNWJSSGZ-UHFFFAOYSA-N
XLogP2.59
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
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)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 67965311
N-(2-aminocyclohexyl)-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 166946655
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
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
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
3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid
CID 166946761
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 166950468) is 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1ccn2-c1ccc(N)cc1.
What is the InChIKey of 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is FKEBVSUNWJSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15-8-11-28(20(30)7-10-23)13-19(15)27(2)21-18-9-12-29(22(18)26-14-25-21)17-5-3-16(24)4-6-17/h3-6,9,12,14-15,19H,7-8,11,13,24H2,1-2H3.
What are the key properties of 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 403.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-(4-aminophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 166950468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).