N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

C21H19N5O — CID 162661252

IUPACN-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)NCc1ccccc1
InChIInChI=1S/C21H19N5O/c27-19(23-13-16-4-2-1-3-5-16)12-15-6-8-17(9-7-15)26-21-18-10-11-22-20(18)24-14-25-21/h1-11,14H,12-13H2,(H,23,27)(H2,22,24,25,26)
InChIKeyJEJGFCTVCJRNPO-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.56
Rot. Bonds6

About N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (PubChem CID 162661252) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
PubChem CID162661252
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)NCc1ccccc1
InChIInChI=1S/C21H19N5O/c27-19(23-13-16-4-2-1-3-5-16)12-15-6-8-17(9-7-15)26-21-18-10-11-22-20(18)24-14-25-21/h1-11,14H,12-13H2,(H,23,27)(H2,22,24,25,26)
InChIKeyJEJGFCTVCJRNPO-UHFFFAOYSA-N
XLogP3.56
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (CID 162661252) is N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The InChIKey is JEJGFCTVCJRNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c27-19(23-13-16-4-2-1-3-5-16)12-15-6-8-17(9-7-15)26-21-18-10-11-22-20(18)24-14-25-21/h1-11,14H,12-13H2,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide has a molecular weight of 357.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is sourced from PubChem (CID 162661252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).