3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one

C18H19N5O — CID 167991764

IUPAC3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCc1c[nH]c2ncnc(NC3Cc4ccccc4N(C)C3=O)c12
InChIInChI=1S/C18H19N5O/c1-3-11-9-19-16-15(11)17(21-10-20-16)22-13-8-12-6-4-5-7-14(12)23(2)18(13)24/h4-7,9-10,13H,3,8H2,1-2H3,(H2,19,20,21,22)
InChIKeyYBTOLVLEQYKBPP-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.52
Rot. Bonds3

About 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one

3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 167991764) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID167991764
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCc1c[nH]c2ncnc(NC3Cc4ccccc4N(C)C3=O)c12
InChIInChI=1S/C18H19N5O/c1-3-11-9-19-16-15(11)17(21-10-20-16)22-13-8-12-6-4-5-7-14(12)23(2)18(13)24/h4-7,9-10,13H,3,8H2,1-2H3,(H2,19,20,21,22)
InChIKeyYBTOLVLEQYKBPP-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one (CID 167991764) is 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one is CCc1c[nH]c2ncnc(NC3Cc4ccccc4N(C)C3=O)c12.
What is the InChIKey of 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is YBTOLVLEQYKBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-11-9-19-16-15(11)17(21-10-20-16)22-13-8-12-6-4-5-7-14(12)23(2)18(13)24/h4-7,9-10,13H,3,8H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one?
3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 321.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 167991764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).