N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

C19H21N5O — CID 70727763

IUPACN-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H21N5O/c1-12-3-5-14(6-4-12)16-9-24(10-17(16)23-13(2)25)19-15-7-8-20-18(15)21-11-22-19/h3-8,11,16-17H,9-10H2,1-2H3,(H,23,25)(H,20,21,22)/t16-,17+/m0/s1
InChIKeyHDQFUOCMSGZEQL-DLBZAZTESA-N
MW335.41 g/mol
LogP2.37
Rot. Bonds3

About N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide (PubChem CID 70727763) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
PubChem CID70727763
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC NameN-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H21N5O/c1-12-3-5-14(6-4-12)16-9-24(10-17(16)23-13(2)25)19-15-7-8-20-18(15)21-11-22-19/h3-8,11,16-17H,9-10H2,1-2H3,(H,23,25)(H,20,21,22)/t16-,17+/m0/s1
InChIKeyHDQFUOCMSGZEQL-DLBZAZTESA-N
XLogP2.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70746461
2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 70772022
N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide
CID 70770243
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
N-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 99773777
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138386678
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol
CID 142286757
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide (CID 70727763) is N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is HDQFUOCMSGZEQL-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21N5O/c1-12-3-5-14(6-4-12)16-9-24(10-17(16)23-13(2)25)19-15-7-8-20-18(15)21-11-22-19/h3-8,11,16-17H,9-10H2,1-2H3,(H,23,25)(H,20,21,22)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 335.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70727763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).