[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone

C21H28N6O — CID 109298550

IUPAC[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc(Nc3nccc(C(=O)N4CCCCC4)n3)cc2)CC1
InChIInChI=1S/C21H28N6O/c1-25-13-15-26(16-14-25)18-7-5-17(6-8-18)23-21-22-10-9-19(24-21)20(28)27-11-3-2-4-12-27/h5-10H,2-4,11-16H2,1H3,(H,22,23,24)
InChIKeyBHEWEDJQEQQWKZ-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.60
Rot. Bonds4

About [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone

[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 109298550) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID109298550
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc(Nc3nccc(C(=O)N4CCCCC4)n3)cc2)CC1
InChIInChI=1S/C21H28N6O/c1-25-13-15-26(16-14-25)18-7-5-17(6-8-18)23-21-22-10-9-19(24-21)20(28)27-11-3-2-4-12-27/h5-10H,2-4,11-16H2,1H3,(H,22,23,24)
InChIKeyBHEWEDJQEQQWKZ-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'}

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Related Compounds

azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
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 [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 109298550) is [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone is CN1CCN(c2ccc(Nc3nccc(C(=O)N4CCCCC4)n3)cc2)CC1.
What is the InChIKey of [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is BHEWEDJQEQQWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-25-13-15-26(16-14-25)18-7-5-17(6-8-18)23-21-22-10-9-19(24-21)20(28)27-11-3-2-4-12-27/h5-10H,2-4,11-16H2,1H3,(H,22,23,24).
What are the key properties of [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone 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 [2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109298550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).