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

C22H19N5O2 — CID 58327706

IUPACN-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)c1
InChIInChI=1S/C22H19N5O2/c1-13-6-3-4-9-16(13)19(28)17-11-24-20-18(17)21(26-12-25-20)27-15-8-5-7-14(10-15)22(29)23-2/h3-12H,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeyOOGNTQZTIZVCKZ-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.60
Rot. Bonds5

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

N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 58327706) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID58327706
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC NameN-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)c1
InChIInChI=1S/C22H19N5O2/c1-13-6-3-4-9-16(13)19(28)17-11-24-20-18(17)21(26-12-25-20)27-15-8-5-7-14(10-15)22(29)23-2/h3-12H,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeyOOGNTQZTIZVCKZ-UHFFFAOYSA-N
XLogP3.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 58327706) is N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)c1.
What is the InChIKey of N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is OOGNTQZTIZVCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-13-6-3-4-9-16(13)19(28)17-11-24-20-18(17)21(26-12-25-20)27-15-8-5-7-14(10-15)22(29)23-2/h3-12H,1-2H3,(H,23,29)(H2,24,25,26,27).
What are the key properties of N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 385.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 58327706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).