N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

C25H32FN7O3S — CID 91282704

IUPACN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCCN1CCN(S(=O)(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C5CCOC(C)C5)[nH]4)n3)cc2)CC1
InChIInChI=1S/C25H32FN7O3S/c1-3-32-9-11-33(12-10-32)37(34,35)20-6-4-19(5-7-20)29-25-28-15-21(26)23(31-25)22-16-27-24(30-22)18-8-13-36-17(2)14-18/h4-7,15-18H,3,8-14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeySDJMMRSHMGBMLK-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.36
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 91282704) has the molecular formula C25H32FN7O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID91282704
Molecular FormulaC25H32FN7O3S
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCCN1CCN(S(=O)(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C5CCOC(C)C5)[nH]4)n3)cc2)CC1
InChIInChI=1S/C25H32FN7O3S/c1-3-32-9-11-33(12-10-32)37(34,35)20-6-4-19(5-7-20)29-25-28-15-21(26)23(31-25)22-16-27-24(30-22)18-8-13-36-17(2)14-18/h4-7,15-18H,3,8-14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeySDJMMRSHMGBMLK-UHFFFAOYSA-N
XLogP3.36
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 91318883
5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine
CID 91047507
4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
CID 91238918
5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 91448264
5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrimidin-2-amine
CID 90964170
(3,3-difluoroazetidin-1-yl)-[4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 91379090
[4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone
CID 91375661
[2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90876614
2-[[5-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
CID 91463500
N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 91178835
5-fluoro-N-[2-fluoro-4-[(3-methylmorpholin-4-yl)methyl]phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 91066839
5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine
CID 90814755

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (CID 91282704) is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is CCN1CCN(S(=O)(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C5CCOC(C)C5)[nH]4)n3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is SDJMMRSHMGBMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O3S/c1-3-32-9-11-33(12-10-32)37(34,35)20-6-4-19(5-7-20)29-25-28-15-21(26)23(31-25)22-16-27-24(30-22)18-8-13-36-17(2)14-18/h4-7,15-18H,3,8-14H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 529.64 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 91282704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).