(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone

C21H28N6O — CID 109253781

IUPAC(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(Nc3ccc(N4CCCCC4)cc3)nc2)CC1
InChIInChI=1S/C21H28N6O/c1-25-11-13-27(14-12-25)20(28)17-15-22-21(23-16-17)24-18-5-7-19(8-6-18)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3,(H,22,23,24)
InChIKeyGRPYINBLMKWUMY-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.60
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone

(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone (PubChem CID 109253781) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
PubChem CID109253781
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(Nc3ccc(N4CCCCC4)cc3)nc2)CC1
InChIInChI=1S/C21H28N6O/c1-25-11-13-27(14-12-25)20(28)17-15-22-21(23-16-17)24-18-5-7-19(8-6-18)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3,(H,22,23,24)
InChIKeyGRPYINBLMKWUMY-UHFFFAOYSA-N
XLogP2.60
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-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

azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
(4-methylpiperazin-1-yl)-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109154661
(4-methylpiperazin-1-yl)-[4-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109208189
piperidin-1-yl-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109152366
N,N-diethyl-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109262419
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone (CID 109253781) is (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone is CN1CCN(C(=O)c2cnc(Nc3ccc(N4CCCCC4)cc3)nc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone?
The InChIKey is GRPYINBLMKWUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-25-11-13-27(14-12-25)20(28)17-15-22-21(23-16-17)24-18-5-7-19(8-6-18)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3,(H,22,23,24).
What are the key properties of (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone?
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone has a molecular weight of 380.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109253781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).