[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone

C27H27N5O — CID 110266511

IUPAC[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESCN(C)c1ncc(-c2ccccc2)c(C2CCCN(C(=O)c3nccc4ccccc34)C2)n1
InChIInChI=1S/C27H27N5O/c1-31(2)27-29-17-23(19-9-4-3-5-10-19)24(30-27)21-12-8-16-32(18-21)26(33)25-22-13-7-6-11-20(22)14-15-28-25/h3-7,9-11,13-15,17,21H,8,12,16,18H2,1-2H3
InChIKeyWRRJQEQCGSWRRD-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.78
Rot. Bonds4

About [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone

[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 110266511) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID110266511
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESCN(C)c1ncc(-c2ccccc2)c(C2CCCN(C(=O)c3nccc4ccccc34)C2)n1
InChIInChI=1S/C27H27N5O/c1-31(2)27-29-17-23(19-9-4-3-5-10-19)24(30-27)21-12-8-16-32(18-21)26(33)25-22-13-7-6-11-20(22)14-15-28-25/h3-7,9-11,13-15,17,21H,8,12,16,18H2,1-2H3
InChIKeyWRRJQEQCGSWRRD-UHFFFAOYSA-N
XLogP4.78
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
2-[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 110266436
2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 92615344
[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110266472
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 124942858
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 125002103
N-[1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 124962169
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92617388
[(3R)-3-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 92617503
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone (CID 110266511) is [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone is CN(C)c1ncc(-c2ccccc2)c(C2CCCN(C(=O)c3nccc4ccccc34)C2)n1.
What is the InChIKey of [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is WRRJQEQCGSWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-31(2)27-29-17-23(19-9-4-3-5-10-19)24(30-27)21-12-8-16-32(18-21)26(33)25-22-13-7-6-11-20(22)14-15-28-25/h3-7,9-11,13-15,17,21H,8,12,16,18H2,1-2H3.
What are the key properties of [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone?
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 437.55 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 110266511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).