N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride

C24H30ClFN6O2 — CID 68973871

IUPACN,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C24H29FN6O2.ClH/c1-4-30(5-2)23(32)17-6-8-18(9-7-17)28-24-27-14-20(25)22(29-24)21-15-26-16(3)31(21)19-10-12-33-13-11-19;/h6-9,14-15,19H,4-5,10-13H2,1-3H3,(H,27,28,29);1H
InChIKeyTZGRCZZOGMTHCC-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.79
Rot. Bonds7

About N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride

N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride (PubChem CID 68973871) has the molecular formula C24H30ClFN6O2 and a molecular weight of 489.00 g/mol. Its IUPAC name is N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride
PubChem CID68973871
Molecular FormulaC24H30ClFN6O2
Molecular Weight489.00 g/mol
Exact Mass488.21
IUPAC NameN,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C24H29FN6O2.ClH/c1-4-30(5-2)23(32)17-6-8-18(9-7-17)28-24-27-14-20(25)22(29-24)21-15-26-16(3)31(21)19-10-12-33-13-11-19;/h6-9,14-15,19H,4-5,10-13H2,1-3H3,(H,27,28,29);1H
InChIKeyTZGRCZZOGMTHCC-UHFFFAOYSA-N
XLogP4.79
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The IUPAC name of N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride (CID 68973871) is N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride is CCN(CC)C(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The InChIKey is TZGRCZZOGMTHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2.ClH/c1-4-30(5-2)23(32)17-6-8-18(9-7-17)28-24-27-14-20(25)22(29-24)21-15-26-16(3)31(21)19-10-12-33-13-11-19;/h6-9,14-15,19H,4-5,10-13H2,1-3H3,(H,27,28,29);1H.
What are the key properties of N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride?
N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride has a molecular weight of 489.00 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 68973871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).