N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C25H29FN6O — CID 50783465

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCCN1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(F)c4)ncn3)cc2)CC1
InChIInChI=1S/C25H29FN6O/c1-2-31-12-14-32(15-13-31)11-10-27-25(33)19-6-8-22(9-7-19)30-24-17-23(28-18-29-24)20-4-3-5-21(26)16-20/h3-9,16-18H,2,10-15H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyWJUYMTIGJPKWRV-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.39
Rot. Bonds8

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 50783465) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID50783465
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCCN1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(F)c4)ncn3)cc2)CC1
InChIInChI=1S/C25H29FN6O/c1-2-31-12-14-32(15-13-31)11-10-27-25(33)19-6-8-22(9-7-19)30-24-17-23(28-18-29-24)20-4-3-5-21(26)16-20/h3-9,16-18H,2,10-15H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyWJUYMTIGJPKWRV-UHFFFAOYSA-N
XLogP3.39
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783476
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 46327404
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 50783456
3-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
CID 50783692
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
N-cyclohexyl-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 46327407
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783831
6-(3-fluoroanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109344662
3-(6-aminopyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 118760625
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 50783465) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is CCN1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(F)c4)ncn3)cc2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is WJUYMTIGJPKWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-2-31-12-14-32(15-13-31)11-10-27-25(33)19-6-8-22(9-7-19)30-24-17-23(28-18-29-24)20-4-3-5-21(26)16-20/h3-9,16-18H,2,10-15H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 448.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 50783465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).