azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone

C22H30N6O — CID 109264917

IUPACazepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)N4CCCCCC4)cn3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-22-23-16-18(17-24-22)21(29)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,23,24,25)
InChIKeyLTQLGDQGDOXKDP-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.99
Rot. Bonds4

About azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone

azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone (PubChem CID 109264917) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
PubChem CID109264917
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Nameazepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)N4CCCCCC4)cn3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-22-23-16-18(17-24-22)21(29)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,23,24,25)
InChIKeyLTQLGDQGDOXKDP-UHFFFAOYSA-N
XLogP2.99
TPSA64.60 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 ≤ 52.99
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

(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
(4-methylpiperazin-1-yl)-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109154661
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109250082
piperidin-1-yl-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109152366
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
(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 azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone (CID 109264917) is azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone is CN1CCN(c2ccc(Nc3ncc(C(=O)N4CCCCCC4)cn3)cc2)CC1.
What is the InChIKey of azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is LTQLGDQGDOXKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-22-23-16-18(17-24-22)21(29)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,23,24,25).
What are the key properties of azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 109264917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).