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

C19H22N6O — CID 46837903

IUPACN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccccc4)C3)c12
InChIInChI=1S/C19H22N6O/c1-13-9-21-16-15(13)17(24-12-23-16)25-8-7-19(20,11-25)10-22-18(26)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11,20H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyPYXFRCFRRKACDH-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.60
Rot. Bonds4

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

N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 46837903) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID46837903
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccccc4)C3)c12
InChIInChI=1S/C19H22N6O/c1-13-9-21-16-15(13)17(24-12-23-16)25-8-7-19(20,11-25)10-22-18(26)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11,20H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyPYXFRCFRRKACDH-UHFFFAOYSA-N
XLogP1.60
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide (CID 46837903) is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide is Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccccc4)C3)c12.
What is the InChIKey of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is PYXFRCFRRKACDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-13-9-21-16-15(13)17(24-12-23-16)25-8-7-19(20,11-25)10-22-18(26)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11,20H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide?
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 350.43 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 46837903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).