[5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H22N6O — CID 109194522

IUPAC[5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(Nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)nc2)c1
InChIInChI=1S/C21H22N6O/c1-16-4-2-5-17(14-16)25-18-6-7-19(24-15-18)20(28)26-10-12-27(13-11-26)21-22-8-3-9-23-21/h2-9,14-15,25H,10-13H2,1H3
InChIKeyBVAILPINFFAMRG-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.89
Rot. Bonds4

About [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109194522) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109194522
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name[5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(Nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)nc2)c1
InChIInChI=1S/C21H22N6O/c1-16-4-2-5-17(14-16)25-18-6-7-19(24-15-18)20(28)26-10-12-27(13-11-26)21-22-8-3-9-23-21/h2-9,14-15,25H,10-13H2,1H3
InChIKeyBVAILPINFFAMRG-UHFFFAOYSA-N
XLogP2.89
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-fluoroanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109194543
4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186970
[5-(2,3-dimethylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109194531
[5-(2-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109194521
[5-(3-fluoroanilino)-2-pyridinyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109194252
[4-(4-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109216304
[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109188753
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
1-[4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209061
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
[5-[(3-methylphenyl)methylamino]pyrazin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109280389
[6-(4-methylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109353234

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109194522) is [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1cccc(Nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)nc2)c1.
What is the InChIKey of [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BVAILPINFFAMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-16-4-2-5-17(14-16)25-18-6-7-19(24-15-18)20(28)26-10-12-27(13-11-26)21-22-8-3-9-23-21/h2-9,14-15,25H,10-13H2,1H3.
What are the key properties of [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 374.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109194522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).