[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C24H20ClN5O — CID 10181076

IUPAC[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C24H20ClN5O/c25-19-7-3-6-16(10-19)20-13-28-24(26)29-22(20)18-11-21(27-12-18)23(31)30-9-8-15-4-1-2-5-17(15)14-30/h1-7,10-13,27H,8-9,14H2,(H2,26,28,29)
InChIKeyJEEPQDPDZBULNN-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.57
Rot. Bonds3

About [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 10181076) has the molecular formula C24H20ClN5O and a molecular weight of 429.91 g/mol. Its IUPAC name is [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID10181076
Molecular FormulaC24H20ClN5O
Molecular Weight429.91 g/mol
Exact Mass429.14
IUPAC Name[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C24H20ClN5O/c25-19-7-3-6-16(10-19)20-13-28-24(26)29-22(20)18-11-21(27-12-18)23(31)30-9-8-15-4-1-2-5-17(15)14-30/h1-7,10-13,27H,8-9,14H2,(H2,26,28,29)
InChIKeyJEEPQDPDZBULNN-UHFFFAOYSA-N
XLogP4.57
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 10222483
[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 22713601
[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 10222002
[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 91899236
(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62806978
N-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carboxamide
CID 42628343
(5-amino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81319420
[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95837004
N-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109098517
(5-chloro-1-benzofuran-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 27659688
(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63155033
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 10181076) is [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Nc1ncc(-c2cccc(Cl)c2)c(-c2c[nH]c(C(=O)N3CCc4ccccc4C3)c2)n1.
What is the InChIKey of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JEEPQDPDZBULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O/c25-19-7-3-6-16(10-19)20-13-28-24(26)29-22(20)18-11-21(27-12-18)23(31)30-9-8-15-4-1-2-5-17(15)14-30/h1-7,10-13,27H,8-9,14H2,(H2,26,28,29).
What are the key properties of [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 429.91 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 10181076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).