N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide

C18H19N5O — CID 46837626

IUPACN-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide
SMILESCc1c[nH]c2ncnc(N3CC[C@@H](NC(=O)c4ccccc4)C3)c12
InChIInChI=1S/C18H19N5O/c1-12-9-19-16-15(12)17(21-11-20-16)23-8-7-14(10-23)22-18(24)13-5-3-2-4-6-13/h2-6,9,11,14H,7-8,10H2,1H3,(H,22,24)(H,19,20,21)/t14-/m1/s1
InChIKeyKOXOYCKSGKSAKU-CQSZACIVSA-N
MW321.38 g/mol
LogP2.28
Rot. Bonds3

About N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide

N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide (PubChem CID 46837626) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide
PubChem CID46837626
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC NameN-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide
SMILESCc1c[nH]c2ncnc(N3CC[C@@H](NC(=O)c4ccccc4)C3)c12
InChIInChI=1S/C18H19N5O/c1-12-9-19-16-15(12)17(21-11-20-16)23-8-7-14(10-23)22-18(24)13-5-3-2-4-6-13/h2-6,9,11,14H,7-8,10H2,1H3,(H,22,24)(H,19,20,21)/t14-/m1/s1
InChIKeyKOXOYCKSGKSAKU-CQSZACIVSA-N
XLogP2.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide 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 N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide (CID 46837626) is N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide is Cc1c[nH]c2ncnc(N3CC[C@@H](NC(=O)c4ccccc4)C3)c12.
What is the InChIKey of N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is KOXOYCKSGKSAKU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12-9-19-16-15(12)17(21-11-20-16)23-8-7-14(10-23)22-18(24)13-5-3-2-4-6-13/h2-6,9,11,14H,7-8,10H2,1H3,(H,22,24)(H,19,20,21)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide?
N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 321.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 46837626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).