(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone

C22H30N6O — CID 109230198

IUPAC(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2cncc(Nc3ccc(N4CCN(C)CC4)cc3)c2)CC1
InChIInChI=1S/C22H30N6O/c1-25-7-11-27(12-8-25)21-5-3-19(4-6-21)24-20-15-18(16-23-17-20)22(29)28-13-9-26(2)10-14-28/h3-6,15-17,24H,7-14H2,1-2H3
InChIKeyHTNGCGYZLUXPAJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.96
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone

(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone (PubChem CID 109230198) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
PubChem CID109230198
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2cncc(Nc3ccc(N4CCN(C)CC4)cc3)c2)CC1
InChIInChI=1S/C22H30N6O/c1-25-7-11-27(12-8-25)21-5-3-19(4-6-21)24-20-15-18(16-23-17-20)22(29)28-13-9-26(2)10-14-28/h3-6,15-17,24H,7-14H2,1-2H3
InChIKeyHTNGCGYZLUXPAJ-UHFFFAOYSA-N
XLogP1.96
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109230186
[5-(3,4-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230218
(5-anilino-3-pyridinyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109237604
[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230234
N,N-diethyl-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 109238842
(4-methylpiperidin-1-yl)-[5-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109227138
5-[4-(4-methylpiperazin-1-yl)anilino]-N-propylpyridine-3-carboxamide
CID 109222918
morpholin-4-yl-[5-(4-piperidin-1-ylanilino)-3-pyridinyl]methanone
CID 109228509
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
[5-[4-(4-methylpiperidin-1-yl)anilino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226403
(4-methylpiperazin-1-yl)-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230061
[5-(2,6-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230222

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone (CID 109230198) is (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone is CN1CCN(C(=O)c2cncc(Nc3ccc(N4CCN(C)CC4)cc3)c2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone?
The InChIKey is HTNGCGYZLUXPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-25-7-11-27(12-8-25)21-5-3-19(4-6-21)24-20-15-18(16-23-17-20)22(29)28-13-9-26(2)10-14-28/h3-6,15-17,24H,7-14H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone?
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone has a molecular weight of 394.52 g/mol, XLogP of 1.96, 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)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone is sourced from PubChem (CID 109230198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).