[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C24H21N5O — CID 91899236

IUPAC[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2ccnc(Nc3ccccc3)n2)c[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C24H21N5O/c30-23(29-13-11-17-6-4-5-7-18(17)16-29)22-14-19(15-26-22)21-10-12-25-24(28-21)27-20-8-2-1-3-9-20/h1-10,12,14-15,26H,11,13,16H2,(H,25,27,28)
InChIKeyWNLOIZRGUDVQTO-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.41
Rot. Bonds4

About [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 91899236) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID91899236
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2ccnc(Nc3ccccc3)n2)c[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C24H21N5O/c30-23(29-13-11-17-6-4-5-7-18(17)16-29)22-14-19(15-26-22)21-10-12-25-24(28-21)27-20-8-2-1-3-9-20/h1-10,12,14-15,26H,11,13,16H2,(H,25,27,28)
InChIKeyWNLOIZRGUDVQTO-UHFFFAOYSA-N
XLogP4.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308122
(5-anilinopyrazin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109284050
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109304723
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid
CID 117212978
[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 10181076
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone
CID 109305505
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330639
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
4-naphthalen-2-yl-N-phenylpyrimidin-2-amine
CID 66493679
[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259676

Frequently Asked Questions

What is the IUPAC name of [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 91899236) is [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(-c2ccnc(Nc3ccccc3)n2)c[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is WNLOIZRGUDVQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c30-23(29-13-11-17-6-4-5-7-18(17)16-29)22-14-19(15-26-22)21-10-12-25-24(28-21)27-20-8-2-1-3-9-20/h1-10,12,14-15,26H,11,13,16H2,(H,25,27,28).
What are the key properties of [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 395.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 91899236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).