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

C22H30N6O — CID 109313354

IUPACazepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
SMILESCN1CCN(c2ccc(Nc3nccc(C(=O)N4CCCCCC4)n3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-14-16-27(17-15-26)19-8-6-18(7-9-19)24-22-23-11-10-20(25-22)21(29)28-12-4-2-3-5-13-28/h6-11H,2-5,12-17H2,1H3,(H,23,24,25)
InChIKeyCRCQQLJVHPIPDP-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.99
Rot. Bonds4

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

azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone (PubChem CID 109313354) 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-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
PubChem CID109313354
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Nameazepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
SMILESCN1CCN(c2ccc(Nc3nccc(C(=O)N4CCCCCC4)n3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-14-16-27(17-15-26)19-8-6-18(7-9-19)24-22-23-11-10-20(25-22)21(29)28-12-4-2-3-5-13-28/h6-11H,2-5,12-17H2,1H3,(H,23,24,25)
InChIKeyCRCQQLJVHPIPDP-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

[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
morpholin-4-yl-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109300656
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
(4-methylpiperazin-1-yl)-[4-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109208189
(4-methylpiperazin-1-yl)-[2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109302309
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone (CID 109313354) is azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone is CN1CCN(c2ccc(Nc3nccc(C(=O)N4CCCCCC4)n3)cc2)CC1.
What is the InChIKey of azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone?
The InChIKey is CRCQQLJVHPIPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-26-14-16-27(17-15-26)19-8-6-18(7-9-19)24-22-23-11-10-20(25-22)21(29)28-12-4-2-3-5-13-28/h6-11H,2-5,12-17H2,1H3,(H,23,24,25).
What are the key properties of azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone?
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-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-4-yl]methanone is sourced from PubChem (CID 109313354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).