2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

C24H29N7O2 — CID 156872058

IUPAC2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C#N)cc1)c1ncnc2c1ccn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O
InChIInChI=1S/C24H29N7O2/c1-2-30(12-18-5-3-17(11-25)4-6-18)23-20-8-10-31(24(20)28-16-27-23)13-19-7-9-29(14-21(19)32)15-22(26)33/h3-6,8,10,16,19,21,32H,2,7,9,12-15H2,1H3,(H2,26,33)/t19-,21+/m1/s1
InChIKeyUIDOCUKSCWNMOW-CTNGQTDRSA-N
MW447.54 g/mol
LogP1.50
Rot. Bonds8

About 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156872058) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156872058
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C#N)cc1)c1ncnc2c1ccn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O
InChIInChI=1S/C24H29N7O2/c1-2-30(12-18-5-3-17(11-25)4-6-18)23-20-8-10-31(24(20)28-16-27-23)13-19-7-9-29(14-21(19)32)15-22(26)33/h3-6,8,10,16,19,21,32H,2,7,9,12-15H2,1H3,(H2,26,33)/t19-,21+/m1/s1
InChIKeyUIDOCUKSCWNMOW-CTNGQTDRSA-N
XLogP1.50
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide 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 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156872058) is 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(C#N)cc1)c1ncnc2c1ccn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O.
What is the InChIKey of 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is UIDOCUKSCWNMOW-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-2-30(12-18-5-3-17(11-25)4-6-18)23-20-8-10-31(24(20)28-16-27-23)13-19-7-9-29(14-21(19)32)15-22(26)33/h3-6,8,10,16,19,21,32H,2,7,9,12-15H2,1H3,(H2,26,33)/t19-,21+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).