2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C27H38N8O — CID 44578650

IUPAC2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCN(CC)CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIInChI=1S/C27H38N8O/c1-6-32(7-2)19-26(36)34-16-14-33(15-17-34)23-10-8-22(9-11-23)30-27-28-13-12-24(31-27)25-18-29-21(5)35(25)20(3)4/h8-13,18,20H,6-7,14-17,19H2,1-5H3,(H,28,30,31)
InChIKeyCORQVLMRMXMKCJ-UHFFFAOYSA-N
MW490.66 g/mol
LogP3.96
Rot. Bonds9

About 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 44578650) has the molecular formula C27H38N8O and a molecular weight of 490.66 g/mol. Its IUPAC name is 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID44578650
Molecular FormulaC27H38N8O
Molecular Weight490.66 g/mol
Exact Mass490.32
IUPAC Name2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCN(CC)CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIInChI=1S/C27H38N8O/c1-6-32(7-2)19-26(36)34-16-14-33(15-17-34)23-10-8-22(9-11-23)30-27-28-13-12-24(31-27)25-18-29-21(5)35(25)20(3)4/h8-13,18,20H,6-7,14-17,19H2,1-5H3,(H,28,30,31)
InChIKeyCORQVLMRMXMKCJ-UHFFFAOYSA-N
XLogP3.96
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 44578650) is 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CCN(CC)CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1.
What is the InChIKey of 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is CORQVLMRMXMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O/c1-6-32(7-2)19-26(36)34-16-14-33(15-17-34)23-10-8-22(9-11-23)30-27-28-13-12-24(31-27)25-18-29-21(5)35(25)20(3)4/h8-13,18,20H,6-7,14-17,19H2,1-5H3,(H,28,30,31).
What are the key properties of 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 490.66 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 44578650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).