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

C24H29N7O — CID 156872050

IUPAC2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C#N)cc1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1
InChIInChI=1S/C24H29N7O/c1-2-30(14-19-5-3-18(13-25)4-6-19)23-21-9-12-31(24(21)28-17-27-23)15-20-7-10-29(11-8-20)16-22(26)32/h3-6,9,12,17,20H,2,7-8,10-11,14-16H2,1H3,(H2,26,32)
InChIKeyTYBLARQODTZKSK-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.53
Rot. Bonds8

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

2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 156872050) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
PubChem CID156872050
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C#N)cc1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1
InChIInChI=1S/C24H29N7O/c1-2-30(14-19-5-3-18(13-25)4-6-19)23-21-9-12-31(24(21)28-17-27-23)15-20-7-10-29(11-8-20)16-22(26)32/h3-6,9,12,17,20H,2,7-8,10-11,14-16H2,1H3,(H2,26,32)
InChIKeyTYBLARQODTZKSK-UHFFFAOYSA-N
XLogP2.53
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872058
2-[(3S,4S)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026933
2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane
CID 156872317
2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872134
2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane
CID 156872287
2-[(3S,4S)-4-[[4-[ethyl-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026926
2-[4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872059
2-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872063
2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872012
2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide
CID 156871963
2-[4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872188
2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (CID 156872050) is 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is CCN(Cc1ccc(C#N)cc1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
The InChIKey is TYBLARQODTZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-2-30(14-19-5-3-18(13-25)4-6-19)23-21-9-12-31(24(21)28-17-27-23)15-20-7-10-29(11-8-20)16-22(26)32/h3-6,9,12,17,20H,2,7-8,10-11,14-16H2,1H3,(H2,26,32).
What are the key properties of 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?
2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 156872050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).